X-ray crystallographic analysis of 72 Data collection A colorless prism crystal of C Br 4 having approximate dimensions of mm was
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1 Total synthesis of cortistatins A and J Shuji Yamashita, *,a Kentaro Iso, a Kazuki Kitajima, a Masafumi imuro, a and Masahiro irama *,a, b a Department of Chemistry, Graduate School of Science, Tohoku University, Sendai , Japan b Research and Analytical Center for Giant Molecules, Graduate School of Science, Tohoku University, Sendai , Japan Supporting Information 2-32 X-ray crystallographic analysis of NMR spectra 1
2 X-ray crystallographic analysis of 72 Data collection A colorless prism crystal of C Br 4 having approximate dimensions of mm was mounted on a glass fiber. All measurements were made on a Rigaku Saturn CCD area detector with graphite monochromated Mo-K radiation. Indexing was performed from 0 images that were exposed for 0 seconds. The crystal-to-detector distance was mm. Cell constants and an orientation matrix for data collection corresponded to a C-centered monoclinic cell with dimensions: a = (17) Å, b = 8.271(7) Å, c = (11) Å, = (11), V = 2439(3) Å 3. For Z = 4 and F.W. = , the calculated density is g/cm 3. Based on the systematic absences of: hkl: h+k ± 2n Packing considerations, a statistical analysis of intensity distribution, and the successful solution and refinement of the structure, the space group was determined to be C2 (#5). The data were collected at a temperature of C to a maximum 2 value of A total of 2400 oscillation images were collected. A sweep of data was done using scans from to 70.0 in 0.3 step, at = 45.0 and = 0.0. The exposure rate was 53.3 [sec./ ]. The detector swing 2
3 angle was A second sweep was performed using scans from to 70.0 in 0.3 step, at = 45.0 and = The exposure rate was 53.3 [sec./ ]. The detector swing angle was Another sweep was performed using scans from to 70.0 in 0.3 step, at = 45.0 and = The exposure rate was 53.3 [sec./ ]. The detector swing angle was Another sweep was performed using scans from to 70.0 in 0.3 step, at = 45.0 and = The exposure rate was 53.3 [sec./ ]. The detector swing angle was The crystal-to-detector distance was mm. Readout was performed in the mm pixel mode. Data reduction f the reflections that were collected, 5457 were unique (Rint = 0.052); equivalent reflections were merged. Data were collected and processed using CrystalClear (Rigaku) 1. The linear absorption coefficient,, for Mo-K radiation is cm -1. A numerical absorption correction was applied which resulted in transmission factors ranging from to The data were corrected for Lorentz and polarization effects. A correction for secondary extinction 2 was applied (coefficient = ). Structure Solution and Refinement The structure was solved by direct methods 3 and expanded using Fourier techniques 4. The non-hydrogen atoms were refined anisotropically. ydrogen atoms were refined using the riding model. The final cycle of full-matrix least-squares refinement 5 on F 2 was based on 5457 observed reflections and 309 variable parameters and converged (largest parameter shift was 0.00 times its esd) with unweighted and weighted agreement factors of R1 = , wr2 = The standard deviation of an observation of unit weight 6 was A Sheldrick weighting scheme was used. Plots 3
4 of w ( Fo - Fc ) 2 versus Fo, reflection order in data collection, sin / and various classes of indices showed no unusual trends. The maximum and minimum peaks on the final difference Fourier map corresponded to 3.03 and e - /Å 3, respectively. The absolute structure was deduced based on Flack parameter, 0.006(19), refined using 2528 Friedel pairs. 7 Neutral atom scattering factors were taken from Cromer and Waber 8. Anomalous dispersion effects were included in Fcalc 9 ; the values for f' and f" were those of Creagh and McAuley 10. The values for the mass attenuation coefficients are those of Creagh and ubbell 11. All calculations were performed using the CrystalStructure 12,13 crystallographic software package. References (1) CrystalClear: Rigaku Corporation, CrystalClear Software User's Guide, Molecular Structure Corporation, (c) 2000.J.W.Pflugrath (1999) Acta Cryst. D55, (2) Larson, A.C. (1970), Crystallographic Computing, F.R. Ahmed, ed. Munksgaard, Copenhagen (equation 22, with V replaced by the cell volume). (3) SELX97: Sheldrick, G.M. (1997). (4) DIRDIF99: Beurskens, P.T.; Admiraal, G., Beurskens, G., Bosman, W.P.; de Gelder, R.; Israel, R.; Smits, J.M.M.(1999). The DIRDIF-99 program system, Technical Report of the Crystallography Laboratory, University of Nijmegen, The Netherlands. (5) Least Squares function minimized: w(fo 2 -Fc 2 ) 2 where w = Least Squares weights. (6) Standard deviation of an observation of unit weight: [ w(fo 2 -Fc 2 ) 2 /(No-Nv)] 1/2 where: No = number of observations 4
5 Nv = number of variables (7) Flack,. D. (1983), Acta Cryst. A39, (8) Cromer, D. T. & Waber, J. T.; "International Tables for X-ray Crystallography", Vol. IV, The Kynoch Press, Birmingham, England, Table 2.2 A (1974). (9 Ibers, J. A. & amilton, W. C.; Acta Crystallogr., 17, 781 (1964). (10) Creagh, D. C. & McAuley, W.J.; "International Tables for Crystallography", Vol C, (A.J.C. Wilson, ed.), Kluwer Academic Publishers, Boston, Table , pages (1992). (11) Creagh, D. C. & ubbell, J...; "International Tables for Crystallography", Vol C, (A.J.C. Wilson, ed.), Kluwer Academic Publishers, Boston, Table , pages (1992). (12) CrystalStructure 3.8: Crystal Structure Analysis Package, Rigaku and Rigaku Americas ( ) New Trails Dr. The Woodlands TX USA. (13) CRYSTALS Issue 11: Carruthers, J.R., Rollett,J.S., Betteridge, P.W., Kinna, D., Pearce, L., Larsen, A., and Gabe, E. Chemical Crystallography Laboratory, xford, UK. (1999) 5
6 EXPERIMENTAL DETAILS A. Crystal Data Empirical Formula C Br 4 Formula Weight Crystal Color, abit colorless, prism Crystal Dimensions 0.28 X 0.14 X 0.05 mm Crystal System monoclinic Lattice Type C-centered Detector Position mm Pixel Size mm Lattice Parameters a = (17) Å b = 8.271(7) Å c = (11) Å = (11) o V = 2439(3) Å 3 Space Group C2 (#5) 6
7 Z value 4 D calc g/cm 3 F (MoK ) cm -1 7
8 B. Intensity asurements Detector Goniometer Rigaku Saturn Rigaku AFC10 Radiation MoK ( = Å) graphite monochromated Detector Aperture 70 mm x 70 mm Data Images 2400 exposures oscillation Range ( =45.0, =0.0) o Exposure Rate 53.3 sec./ o Detector Swing Angle o oscillation Range ( =45.0, =90.0) o Exposure Rate 53.3 sec./ o Detector Swing Angle o oscillation Range ( =45.0, =180.0) o Exposure Rate 53.3 sec./ o Detector Swing Angle o 8
9 oscillation Range ( =45.0, =270.0) o Exposure Rate 53.3 sec./ o Detector Swing Angle o Detector Position mm Pixel Size mm 2 max 55.0 o No. of Reflections asured Total: Unique: 5457 (R int = 0.052) Friedel pairs: 2528 Corrections Lorentz-polarization Absorption (trans. factors: ) Secondary Extinction (coefficient: e+002) 9
10 C. Structure Solution and Refinement Structure Solution Direct thods (SELX97) Refinement Full-matrix least-squares on F 2 Function Minimized w (Fo 2 - Fc 2 ) 2 Least Squares Weights 1/[0.0012Fo (Fo 2 )]/(4Fo 2 ) 2 max cutoff 55.0 o Anomalous Dispersion All non-hydrogen atoms No. bservations (All reflections) 5457 No. Variables 309 Reflection/Parameter Ratio Residuals: R1 (I>2.00 (I)) Residuals: R (All reflections) Residuals: wr2 (All reflections) Goodness of Fit Indicator Flack Parameter (Friedel pairs = 2528) 0.006(19) Max Shift/Error in Final Cycle
11 Maximum peak in Final Diff. Map 3.03 e - /Å 3 Minimum peak in Final Diff. Map e - /Å 3 11
12 Table 1. Atomic coordinates and B iso /B eq atom x y z B eq Br (4) (2) (6) 4.33(2) (2) (7) (3) 3.31(13) (2) (6) (3) 2.56(12) (2) (6) (3) 3.14(13) (2) (7) (4) 3.80(14) C (3) (12) (4) 2.51(14) C (3) (10) (5) 2.95(19) C (3) (14) (4) 3.60(19) C (3) (11) (5) 3.22(19) C (3) (11) (4) 2.60(17) C (4) (10) (6) 3.2(2) C (4) (10) (6) 3.3(2) C (3) (11) (4) 2.31(15) C (3) (12) (4) 2.60(16) C (3) (12) (4) 2.21(13) C (3) (11) (5) 3.6(2) C (3) (10) (4) 2.75(17) C (3) (9) (5) 2.83(18) C (3) (10) (5) 2.55(17) C (3) (9) (4) 2.78(18) C (3) (10) (6) 3.4(2) C (4) (9) (5) 2.95(19) C (4) (10) (5) 3.6(2) C (3) (13) (4) 2.62(14) C (3) (9) (5) 2.49(17) C (3) (8) (5) 2.43(17) C (4) (10) (6) 3.2(2) C (4) (10) (6) 3.4(2) C (3) (8) (5) 2.61(18) C (3) (11) (4) 2.64(17) 12
13 C (3) (12) (4) 2.53(15) Beq = 8/3 2 (U11(aa*) 2 + U22(bb*) 2 + U33(cc*) 2 + 2U12(aa*bb*)cos + 2U13(aa*cc*)cos + 2U23(bb*cc*)cos ) 13
14 Table 2. Atomic coordinates and B iso involving hydrogens/b eq atom x y z B eq Beq = 8/3 2 (U11(aa*) 2 + U22(bb*) 2 + U33(cc*) 2 + 2U12(aa*bb*)cos + 2U13(aa*cc*)cos + 2U23(bb*cc*)cos ) 14
15 Table 3. Anisotropic displacement parameters atom U 11 U 22 U 33 U 12 U 13 U 23 Br (5) (7) (4) (6) (3) (6) (3) 0.057(4) 0.027(2) 0.003(3) (2) 0.006(2) (3) 0.040(3) 0.028(3) (2) (2) (2) (4) 0.035(3) 0.027(3) (2) 0.012(2) (2) (3) 0.061(4) 0.032(3) (3) 0.007(2) (3) C (3) 0.036(4) 0.032(3) 0.006(4) (2) 0.018(4) C (4) 0.049(6) 0.027(3) 0.014(4) 0.012(3) 0.005(3) C (4) 0.067(6) 0.035(3) (5) 0.015(3) (5) C (4) 0.061(6) 0.035(4) 0.006(4) 0.003(3) 0.005(4) C (3) 0.051(6) 0.021(3) (4) (2) (4) C (5) 0.038(5) 0.036(4) (4) 0.004(4) 0.001(4) C (5) 0.038(5) 0.041(5) (4) 0.003(4) 0.000(4) C (3) 0.034(4) 0.020(3) (4) (2) (4) C (3) 0.040(4) 0.026(3) 0.003(4) (2) 0.000(4) C (3) 0.029(3) 0.026(3) 0.009(4) 0.002(2) (4) C (3) 0.090(8) 0.022(3) 0.006(4) (2) (4) C (4) 0.053(5) 0.025(4) 0.002(3) (3) 0.004(3) C (4) 0.033(5) 0.028(3) (4) 0.006(3) 0.003(3) C (4) 0.034(4) 0.029(4) (3) (3) 0.000(3) C (5) 0.035(4) 0.024(3) 0.005(3) (3) (3) C (5) 0.044(5) 0.051(5) 0.003(4) 0.004(4) 0.004(4) C (5) 0.031(4) 0.025(4) (4) 0.004(3) 0.003(3) C (6) 0.041(5) 0.028(4) 0.015(4) 0.019(4) 0.003(4) C (3) 0.038(4) 0.031(3) 0.006(5) (2) 0.004(4) C (4) 0.034(4) 0.023(4) 0.011(3) 0.002(3) 0.010(3) C (4) 0.026(4) 0.037(4) 0.003(3) 0.002(3) 0.007(3) C (5) 0.045(5) 0.039(4) 0.000(4) (3) (4) C (5) 0.046(5) 0.046(5) 0.009(4) 0.017(4) 0.013(4) C (4) 0.038(5) 0.022(3) 0.009(3) 0.002(3) (3) C (4) 0.039(5) 0.028(3) 0.006(4) 0.003(2) 0.002(4) 15
16 C (3) 0.039(4) 0.030(3) 0.001(4) 0.002(2) (4) The general temperature factor expression: exp(-2 2 (a* 2 U 11 h 2 + b* 2 U 22 k 2 + c* 2 U 33 l 2 + 2a*b*U 12 hk + 2a*c*U 13 hl + 2b*c*U 23 kl)) 16
17 Table 4. Bond lengths (Å) atom atom distance atom atom distance Br(1) C(24) 1.890(7) (1) C(1) 1.212(8) (2) C(5) 1.450(9) (2) C(8) 1.460(9) (3) C(17) 1.485(9) (3) C(20) 1.347(10) (4) C(20) 1.222(9) C(1) C(2) 1.476(10) C(1) C(10) 1.473(8) C(2) C(3) 1.577(9) C(3) C(4) 1.555(11) C(4) C(5) 1.519(11) C(5) C(6) 1.558(12) C(5) C(10) 1.571(9) C(6) C(7) 1.541(12) C(7) C(8) 1.550(12) C(8) C(9) 1.543(9) C(8) C(14) 1.513(10) C(9) C(11) 1.332(10) C(9) C(19) 1.460(9) C(10) C(19) 1.319(9) C(11) C(12) 1.508(9) C(12) C(13) 1.539(10) C(13) C(14) 1.541(11) C(13) C(17) 1.550(10) C(13) C(18) 1.482(11) C(14) C(15) 1.498(10) C(15) C(16) 1.520(11) C(16) C(17) 1.455(11) C(20) C(21) 1.498(10) C(21) C(22) 1.456(11) C(21) C(26) 1.416(10) C(22) C(23) 1.371(12) C(23) C(24) 1.435(11) C(24) C(25) 1.367(10) C(25) C(26) 1.388(9) 17
18 Table 5. Bond lengths involving hydrogens (Å) atom atom distance atom atom distance C(2) (1) C(2) (2) C(3) (3) C(3) (4) C(4) (6) C(4) (7) C(6) (8) C(6) (10) C(7) (12) C(7) (13) C(11) (14) C(12) (21) C(12) (22) C(14) (15) C(15) (16) C(15) (17) C(16) (18) C(16) (20) C(17) (19) C(18) (23) C(18) (24) C(18) (25) C(19) (11) C(22) (5) C(23) (27) C(25) (26) C(26) (9)
19 Table 6. Bond angles ( o ) atom atom atom angle atom atom atom angle C(5) (2) C(8) 104.2(5) C(17) (3) C(20) 117.5(5) (1) C(1) C(2) 118.9(5) (1) C(1) C(10) 120.9(6) C(2) C(1) C(10) 120.1(5) C(1) C(2) C(3) 114.4(5) C(2) C(3) C(4) 110.1(6) C(3) C(4) C(5) 107.1(7) (2) C(5) C(4) 107.6(6) (2) C(5) C(6) 101.0(5) (2) C(5) C(10) 108.8(5) C(4) C(5) C(6) 114.3(6) C(4) C(5) C(10) 113.0(5) C(6) C(5) C(10) 111.3(7) C(5) C(6) C(7) 102.9(6) C(6) C(7) C(8) 104.7(6) (2) C(8) C(7) 102.8(5) (2) C(8) C(9) 106.7(5) (2) C(8) C(14) 106.9(6) C(7) C(8) C(9) 112.1(7) C(7) C(8) C(14) 117.8(6) C(9) C(8) C(14) 109.6(5) C(8) C(9) C(11) 122.9(5) C(8) C(9) C(19) 113.5(5) C(11) C(9) C(19) 123.3(6) C(1) C(10) C(5) 119.8(5) C(1) C(10) C(19) 122.6(5) C(5) C(10) C(19) 117.5(5) C(9) C(11) C(12) 125.1(6) C(11) C(12) C(13) 111.3(6) C(12) C(13) C(14) 109.4(5) C(12) C(13) C(17) 115.1(6) C(12) C(13) C(18) 111.6(6) C(14) C(13) C(17) 95.3(6) C(14) C(13) C(18) 113.7(7) C(17) C(13) C(18) 110.8(6) C(8) C(14) C(13) 113.7(6) C(8) C(14) C(15) 119.7(6) C(13) C(14) C(15) 104.0(5) C(14) C(15) C(16) 104.2(6) C(15) C(16) C(17) 105.5(6) (3) C(17) C(13) 114.4(6) (3) C(17) C(16) 109.4(6) C(13) C(17) C(16) 107.0(6) C(9) C(19) C(10) 123.2(5) (3) C(20) (4) 126.3(7) (3) C(20) C(21) 110.7(6) (4) C(20) C(21) 123.0(7) C(20) C(21) C(22) 116.3(6) C(20) C(21) C(26) 124.1(6) C(22) C(21) C(26) 119.6(6) C(21) C(22) C(23) 118.5(7) C(22) C(23) C(24) 119.6(7) Br(1) C(24) C(23) 116.9(5) Br(1) C(24) C(25) 120.6(5) C(23) C(24) C(25) 122.5(7) C(24) C(25) C(26) 119.0(7) C(21) C(26) C(25) 120.8(6) 19
20 Table 7. Bond angles involving hydrogens ( o ) atom atom atom angle atom atom atom angle C(1) C(2) (1) C(1) C(2) (2) C(3) C(2) (1) C(3) C(2) (2) (1) C(2) (2) C(2) C(3) (3) C(2) C(3) (4) C(4) C(3) (3) C(4) C(3) (4) (3) C(3) (4) C(3) C(4) (6) C(3) C(4) (7) C(5) C(4) (6) C(5) C(4) (7) (6) C(4) (7) C(5) C(6) (8) C(5) C(6) (10) C(7) C(6) (8) C(7) C(6) (10) (8) C(6) (10) C(6) C(7) (12) C(6) C(7) (13) C(8) C(7) (12) C(8) C(7) (13) (12) C(7) (13) C(9) C(11) (14) C(12) C(11) (14) C(11) C(12) (21) C(11) C(12) (22) C(13) C(12) (21) C(13) C(12) (22) (21) C(12) (22) C(8) C(14) (15) C(13) C(14) (15) C(15) C(14) (15) C(14) C(15) (16) C(14) C(15) (17) C(16) C(15) (16) C(16) C(15) (17) (16) C(15) (17) C(15) C(16) (18) C(15) C(16) (20) C(17) C(16) (18) C(17) C(16) (20) (18) C(16) (20) (3) C(17) (19) C(13) C(17) (19) C(16) C(17) (19) C(13) C(18) (23) C(13) C(18) (24) C(13) C(18) (25) (23) C(18) (24) (23) C(18) (25) (24) C(18) (25) C(9) C(19) (11) C(10) C(19) (11) C(21) C(22) (5) C(23) C(22) (5) C(22) C(23) (27) C(24) C(23) (27)
21 C(24) C(25) (26) C(26) C(25) (26) C(21) C(26) (9) C(25) C(26) (9)
22 Table 8. Torsion Angles( o ) atom1 atom2 atom3 atom4 angle atom1 atom2 atom3 atom4 angle C(5) (2) C(8) C(7) 44.3(6) C(5) (2) C(8) C(9) -73.9(7) C(5) (2) C(8) C(14) 168.9(5) C(8) (2) C(5) C(4) (5) C(8) (2) C(5) C(6) -50.1(6) C(8) (2) C(5) C(10) 67.1(7) C(17) (3) C(20) (4) 9.8(11) C(17) (3) C(20) C(21) (5) C(20) (3) C(17) C(13) -96.7(7) C(20) (3) C(17) C(16) 143.2(6) (1) C(1) C(2) C(3) (8) (1) C(1) C(10) C(5) 172.7(8) (1) C(1) C(10) C(19) -10.8(16) C(2) C(1) C(10) C(5) -9.7(13) C(2) C(1) C(10) C(19) 166.8(9) C(10) C(1) C(2) C(3) 21.0(12) C(1) C(2) C(3) C(4) -49.6(10) C(2) C(3) C(4) C(5) 66.0(9) C(3) C(4) C(5) (2) (6) C(3) C(4) C(5) C(6) 74.5(7) C(3) C(4) C(5) C(10) -54.1(9) (2) C(5) C(6) C(7) 35.3(7) (2) C(5) C(10) C(1) 146.6(8) (2) C(5) C(10) C(19) -30.0(11) C(4) C(5) C(6) C(7) 150.4(6) C(4) C(5) C(10) C(1) 27.2(12) C(4) C(5) C(10) C(19) (9) C(6) C(5) C(10) C(1) (9) C(6) C(5) C(10) C(19) 80.4(10) C(10) C(5) C(6) C(7) -80.1(7) C(5) C(6) C(7) C(8) -9.1(7) C(6) C(7) C(8) (2) -20.0(7) C(6) C(7) C(8) C(9) 94.3(7) C(6) C(7) C(8) C(14) (7) (2) C(8) C(9) C(11) (9) (2) C(8) C(9) C(19) 42.8(10) (2) C(8) C(14) C(13) 161.2(5) (2) C(8) C(14) C(15) -75.1(8) C(7) C(8) C(9) C(11) 117.1(9) C(7) C(8) C(9) C(19) -69.0(9) C(7) C(8) C(14) C(13) -83.8(8) C(7) C(8) C(14) C(15) 39.8(10) C(9) C(8) C(14) C(13) 45.9(9) C(9) C(8) C(14) C(15) 169.6(7) C(14) C(8) C(9) C(11) -15.6(12) C(14) C(8) C(9) C(19) 158.3(8) C(8) C(9) C(11) C(12) 1.3(15) C(8) C(9) C(19) C(10) -5.6(14) C(11) C(9) C(19) C(10) 168.3(10) C(19) C(9) C(11) C(12) (9) C(1) C(10) C(19) C(9) (9) C(5) C(10) C(19) C(9) -1.1(15) C(9) C(11) C(12) C(13) -16.3(12) C(11) C(12) C(13) C(14) 44.1(8) C(11) C(12) C(13) C(17) 149.9(7) C(11) C(12) C(13) C(18) -82.6(8) C(12) C(13) C(14) C(8) -62.3(8) C(12) C(13) C(14) C(15) 165.9(6) C(12) C(13) C(17) (3) 80.9(8) C(12) C(13) C(17) C(16) (6) 22
23 C(14) C(13) C(17) (3) (6) C(14) C(13) C(17) C(16) -43.4(7) C(17) C(13) C(14) C(8) 178.8(6) C(17) C(13) C(14) C(15) 46.9(7) C(18) C(13) C(14) C(8) 63.3(8) C(18) C(13) C(14) C(15) -68.6(7) C(18) C(13) C(17) (3) -46.9(9) C(18) C(13) C(17) C(16) 74.5(8) C(8) C(14) C(15) C(16) (7) C(13) C(14) C(15) C(16) -35.3(7) C(14) C(15) C(16) C(17) 7.0(8) C(15) C(16) C(17) (3) 148.3(6) C(15) C(16) C(17) C(13) 23.8(8) (3) C(20) C(21) C(22) (6) 23
24 Table 8. Torsion angles ( o ) (continued) atom1 atom2 atom3 atom4 angle atom1 atom2 atom3 atom4 angle (3) C(20) C(21) C(26) 3.2(10) (4) C(20) C(21) C(22) 2.7(11) (4) C(20) C(21) C(26) (7) C(20) C(21) C(22) C(23) (7) C(20) C(21) C(26) C(25) (6) C(22) C(21) C(26) C(25) 1.0(12) C(26) C(21) C(22) C(23) 0.5(11) C(21) C(22) C(23) C(24) -1.4(11) C(22) C(23) C(24) Br(1) (6) C(22) C(23) C(24) C(25) 0.9(12) Br(1) C(24) C(25) C(26) 178.8(6) C(23) C(24) C(25) C(26) 0.7(11) C(24) C(25) C(26) C(21) -1.6(12) The sign is positive if when looking from atom 2 to atom 3 a clock-wise motion of atom 1 would superimpose it on atom 4. 24
25 Table 9. Distances beyond the asymmetric unit out to 3.60 Å atom atom distance atom atom distance Br(1) Br(1) 1) (11) (1) C(14) 2) 3.373(10) (1) C(25) 3) 3.230(8) (1) C(26) 3) 3.211(8) (4) C(22) 4) 3.561(10) (4) C(23) 4) 3.517(10) C(7) C(25) 5) 3.530(12) C(14) (1) 6) 3.373(10) C(22) (4) 4) 3.561(10) C(23) (4) 4) 3.517(10) C(25) (1) 7) 3.230(8) C(25) C(7) 8) 3.530(12) C(26) (1) 7) 3.211(8) Symmetry perators: (1) -X+2,Y,-Z-1 (2) -X+1/2+1,Y+1/2-1,-Z+1 (3) X,Y,Z+1 (4) -X+2,Y,-Z (5) -X+1/2+1,Y+1/2-1,-Z (6) -X+1/2+1,Y+1/2,-Z+1 (7) X,Y,Z-1 (8) -X+1/2+1,Y+1/2,-Z 25
26 Table 10. Distances beyond the asymmetric unit out to 3.60 Å involving hydrogens atom atom distance atom atom distance Br(1) (6) 1) Br(1) (7) 1) Br(1) (8) 2) Br(1) (10) 2) Br(1) (14) 3) Br(1) (22) 3) (1) (9) 4) (1) (12) 5) (1) (15) 6) (1) (21) 6) (1) (24) 5) (1) (26) 4) (1) (19) 6) (2) (11) 5) (2) (26) 2) (3) (18) 1) (3) (25) 2) (4) (2) 5) (4) (5) 3) (4) (17) 2) (4) (20) 2) (4) (27) 3) C(1) (12) 5) C(1) (15) 6) C(1) (21) 6) C(1) (24) 5) C(2) (21) 6) C(2) (23) 5) C(2) (24) 5) C(3) (7) 7) C(4) (3) 7) C(4) (7) 7) C(6) (11) 6) C(7) (11) 6) C(10) (12) 5) C(11) (1) 6) C(11) (6) 6) C(11) (10) 5) C(12) (2) 5) C(12) (27) 3) C(14) (9) 2) C(14) (26) 2) C(15) (9) 2) C(15) (26) 2) C(16) (9) 2) C(16) (23) 2) C(16) (25) 2) C(17) (9) 2) C(17) (25) 2) C(18) (1) 6) C(18) (18) 1) C(19) (10) 5) C(19) (12) 5) C(20) (17) 2) C(20) (20) 2) C(20) (25) 2) C(21) (13) 2) C(21) (17) 2) C(21) (25) 2) C(22) (5) 3)
27 C(22) (13) 2) C(22) (17) 2) C(23) (8) 2) C(23) (13) 2) C(23) (22) 3) C(24) (8) 2) C(24) (10) 2) C(24) (13) 2) C(25) (11) 8) C(25) (12) 2) C(25) (13) 2) C(25) (15) 1) C(25) (16) 1) C(26) (12) 2)
28 Table 10. Distances beyond the asymmetric unit out to 3.60 Å involving hydrogens (continued) atom atom distance atom atom distance C(26) (13) 2) C(26) (15) 1) C(26) (16) 1) C(26) (18) 1) C(26) (24) 2) (1) C(11) 5) (1) C(18) 5) (1) (14) 5) (1) (22) 5) (1) (23) 5) (1) (24) 5) (2) (4) 6) (2) C(12) 6) (2) (21) 6) (2) (23) 5) (2) (27) 9) (2) (19) 6) (3) C(4) 7) (3) (7) 7) (3) (8) 7) (4) (7) 7) (4) (8) 7) (4) (14) 6) (4) (21) 6) (4) (27) 9) (5) (4) 3) (5) C(22) 3) (5) (5) 3) (5) (17) 2) (6) Br(1) 2) (6) C(11) 5) (6) (7) 7) (6) (11) 5) (6) (14) 5) (6) (26) 2) (7) Br(1) 2) (7) C(3) 7) (7) C(4) 7) (7) (3) 7) (7) (4) 7) (7) (6) 7) (7) (7) 7) (8) Br(1) 1) (8) C(23) 1) (8) C(24) 1) (8) (3) 7) (8) (4) 7) (8) (27) 1) (9) (1) 8) (9) C(14) 1) (9) C(15) 1) (9) C(16) 1) (9) C(17) 1) (9) (13) 2) (9) (15) 1) (9) (16) 1) (9) (18) 1) (9) (24) 2)
29 (9) (25) 2) (9) (19) 1) (10) Br(1) 1) (10) C(11) 6) (10) C(19) 6) (10) C(24) 1) (10) (11) 6) (10) (14) 6) (11) (2) 6) (11) C(6) 5) (11) C(7) 5) (11) C(25) 4) (11) (6) 6) (11) (10) 5) (11) (12) 5) (11) (26) 4)
30 Table 10. Distances beyond the asymmetric unit out to 3.60 Å involving hydrogens (continued) atom atom distance atom atom distance (12) (1) 6) (12) C(1) 6) (12) C(10) 6) (12) C(19) 6) (12) C(25) 1) (12) C(26) 1) (12) (11) 6) (12) (26) 1) (13) C(21) 1) (13) C(22) 1) (13) C(23) 1) (13) C(24) 1) (13) C(25) 1) (13) C(26) 1) (13) (9) 1) (13) (26) 1) (14) Br(1) 3) (14) (1) 6) (14) (4) 5) (14) (6) 6) (14) (10) 5) (15) (1) 5) (15) C(1) 5) (15) C(25) 2) (15) C(26) 2) (15) (9) 2) (15) (26) 2) (16) C(25) 2) (16) C(26) 2) (16) (9) 2) (16) (26) 2) (17) (4) 1) (17) C(20) 1) (17) C(21) 1) (17) C(22) 1) (17) (5) 1) (18) (3) 2) (18) C(18) 2) (18) C(26) 2) (18) (9) 2) (18) (23) 2) (18) (25) 2) (20) (4) 1) (20) C(20) 1) (20) (23) 2) (20) (25) 2) (20) (19) 1) (21) (1) 5) (21) C(1) 5) (21) C(2) 5) (21) (2) 5) (21) (4) 5) (21) (27) 3) (22) Br(1) 3) (22) C(23) 3) (22) (1) 6) (22) (27) 3) (23) C(2) 6)
31 (23) C(16) 1) (23) (1) 6) (23) (2) 6) (23) (18) 1) (23) (20) 1) (24) (1) 6) (24) C(1) 6) (24) C(2) 6) (24) C(26) 1) (24) (1) 6) (24) (9) 1) (25) (3) 1) (25) C(16) 1) (25) C(17) 1) (25) C(20) 1) (25) C(21) 1)
32 Table 10. Distances beyond the asymmetric unit out to 3.60 Å involving hydrogens (continued) atom atom distance atom atom distance (25) (9) 1) (25) (18) 1) (25) (20) 1) (25) (19) 1) (26) (1) 8) (26) (2) 1) (26) C(14) 1) (26) C(15) 1) (26) (6) 1) (26) (11) 8) (26) (12) 2) (26) (13) 2) (26) (15) 1) (26) (16) 1) (27) (4) 3) (27) C(12) 3) (27) (2) 10) (27) (4) 10) (27) (8) 2) (27) (21) 3) (27) (22) 3) (19) (1) 5) (19) (2) 5) (19) (9) 2) (19) (20) 2) (19) (25) 2) Symmetry perators: (1) -X+1/2+1,Y+1/2-1,-Z (2) -X+1/2+1,Y+1/2,-Z (3) -X+2,Y,-Z (4) X,Y,Z+1 (5) -X+1/2+1,Y+1/2,-Z+1 (6) -X+1/2+1,Y+1/2-1,-Z+1 (7) -X+1,Y,-Z+1 (8) X,Y,Z-1 (9) X+1/2-1,Y+1/2-1,Z+1 (10) X+1/2,Y+1/2,Z-1 32
33 1 -NMR 400 Mz Et (-)-17 33
34 13 C-NMR 100 Mz Et (-)-17 34
35 1 -NMR 400 Mz Bn Et 19 35
36 13 C-NMR 100 Mz Bn Et 19 36
37 1 -NMR 400 Mz Bn 20 37
38 13 C-NMR 100 Mz Bn 20 38
39 1 -NMR 400 Mz I 15 Bn 39
40 13 C-NMR 100 Mz I 15 Bn 40
41 1 -NMR 500 Mz Br 21 Br 41
42 13 C-NMR 100 Mz Br 21 Br 42
43 1 -NMR 500 Mz CN 22 Br 43
44 13 C-NMR 100 Mz CN 22 Br 44
45 1 -NMR 500 Mz 23 CN 45
46 13 C-NMR 100 Mz 23 CN 46
47 1 -NMR 400 Mz NC 24 (dr = 2:1) Bn 47
48 13 C-NMR 100 Mz NC 24 (dr = 2:1) Bn 48
49 1 -NMR 500 Mz 25 (dr = 1:1) 49
50 13 C-NMR 100 Mz 25 (dr = 1:1) 50
51 1 -NMR 500 Mz 27 51
52 13 C-NMR 100 Mz 27 52
53 1 -NMR 500 Mz 28 TBS 53
54 13 C-NMR 100 Mz 28 TBS 54
55 1 -NMR 500 Mz 29 TBS 55
56 13 C-NMR 100 Mz TBS 29 56
57 1 -NMR 400 Mz 33 TBS 57
58 13 C-NMR 100 Mz 33 TBS 58
59 1 -NMR 400 Mz 2 C C 36 TBS 59
60 13 C-NMR 100 Mz 2 C C 36 TBS 60
61 1 -NMR 400 Mz 2 C 37 (dr = 3.3:1) 8 TBS 61
62 13 C-NMR 100 Mz 2 C 37 (dr = 3.3:1) 8 TBS 62
63 1 -NMR 500 Mz TBS 50 63
64 1 -NMR 500 Mz TBS 47 I 64
65 1 -NMR 500 Mz TBS TBS 51 65
66 13 C-NMR 125 Mz TBS TBS 51 66
67 1 -NMR 500 Mz TBS 52 TBS 67
68 13 C-NMR 125 Mz TBS 52 TBS 68
69 1 -NMR 500 Mz C 6 D 6 TBS 57 TBS 69
70 13 C-NMR 125 Mz C 6 D 6 TBS 57 TBS 70
71 1 -NMR 500 Mz TBS Tf 58 TBS 71
72 13 C-NMR 125 Mz TBS Tf 58 TBS 72
73 TBS 2 C 59 TBS 73
74 TBS 2 C 59 TBS 74
75 TBS TBS 75
76 TBS TBS 76
77 TBS C 60 TBS 77
78 TBS C 60 TBS 78
79 8 TBS TBS 61 (dr = 5:1 at C8) 79
80 8 TBS TBS 61 (dr = 5:1 at C8) 80
81 1 -NMR 400 Mz 8 TBS I 69 (dr=8:1 at C8) 81
82 13 C-NMR 100 Mz 8 TBS I 69 (dr=8:1 at C8) 82
83 1 -NMR 400 Mz TBS I 83
84 13 C-NMR 100 Mz TBS I 84
85 1 -NMR 400 Mz 72 TBS 85
86 13 C-NMR 100 Mz 72 TBS 86
87 1 -NMR 400 Mz 73 87
88 13 C-NMR 100 Mz 73 88
89 1 -NMR 400 Mz 74 Bzp-Br 89
90 13 C-NMR 100 Mz 74 Bzp-Br 90
91 1 -NMR 400 Mz Cl N TBS 77a 91
92 13 C-NMR 100 Mz Cl N TBS 77a 92
93 1 -NMR 500 Mz Cl N TBS 77b 93
94 13 C-NMR 100 Mz Cl N TBS 77b 94
95 1 -NMR 400 Mz N TBS 79 95
96 13 C-NMR 100 Mz N TBS 79 96
97 1 -NMR 400 Mz 80 97
98 13 C-NMR 100 Mz 80 98
99 1 -NMR 400 Mz 81 99
100 13 C-NMR 100 Mz
101 1 -NMR 400 Mz 82 Cl N 101
102 13 C-NMR 100 Mz 82 Cl N 102
103 1 -NMR 400 Mz 83 S N Cl NPh 103
104 1 -NMR 400 Mz 84 N 104
105 13 C-NMR 100 Mz 84 N 105
106 1 -NMR 400 Mz 85 N 106
107 13 C-NMR 100 Mz 85 N 107
108 1 -NMR 400 Mz 87 TBS 108
109 13 C-NMR 100 Mz 87 TBS 109
110 1 -NMR 400 Mz 2 N 88 TBS 110
111 13 C-NMR 100 Mz 2 N 88 TBS 111
112 1 -NMR 400 Mz 2 N 89 TBS 112
113 13 C-NMR 100 Mz 2 N 89 TBS 113
114 1 -NMR 400 Mz N 3 92 TBS 114
115 13 C-NMR 100 Mz N 3 92 TBS 115
116 1 -NMR 400 Mz BocN TBS 116
117 13 C-NMR 100 Mz BocN TBS 117
118 1 -NMR 400 Mz BocN 94 TBS 118
119 13 C-NMR 100 Mz BocN 94 TBS 119
120 1 -NMR 500 Mz 96 N 120
121 13 C-NMR 100 Mz 96 N 121
122 1 -NMR 500 Mz N
123 13 C-NMR 100 Mz N
124 1 -NMR 500 Mz N
125 13 C-NMR 100 Mz N
126 1 -NMR 500 Mz N
127 13 C-NMR 100 Mz N
128 N cortistatin A (1) N 128
129 N cortistatin A (1) N 129
130 N cortistatin A (1) N 130
131 N N cortistatin A (1) 131
132 1 -NMR 500 Mz 2 N N
133 13 C-NMR 100 Mz 2 N N
134 1 -NMR 400 Mz 2 N N
135 13 C-NMR 100 Mz 2 N N
136 1 -NMR 500 Mz 2 N cortistatin J (5) N 136
137 1 -NMR 2 N 500 Mz cortistatin J (5) N 137
138 1 -NMR 500 Mz 2 N N cortistatin J (5) 138
139 N N cortistatin J (2) 139
Data collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections 326 parameters 2 restraints
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