Information card for entry 4106155

Structure parameters

• Formula: C31 H43 N O8
• Calculated formula: C31 H41 N O8
• SMILES: O.O=CN[C@@H]1[C@@H](O)[C@H](OC(=O)C)[C@@]2([C@@H]3[C@H]([C@H]4[C@@](C5(OCCO5)CC4)(CC3=O)C)CCC2=C1)C.c1(ccccc1)C
• Title of publication: Scalable Synthesis of Cortistatin A and Related Structures
• Authors of publication: Jun Shi; Georg Manolikakes; Chien-Hung Yeh; Carlos A. Guerrero; Ryan A. Shenvi; Hiroki Shigehisa; Phil S. Baran
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 8014 - 8027
• a: 13.2979 ± 0.001 Å
• b: 32.381 ± 0.002 Å
• c: 7.3838 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3179.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1067
• Residual factor for significantly intense reflections: 0.0918
• Weighted residual factors for significantly intense reflections: 0.1943
• Weighted residual factors for all reflections included in the refinement: 0.2094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No