Information card for entry 4107885

Structure parameters

• Common name: LCC-diol
• Formula: C22 H31 N O6
• Calculated formula: C22 H31 N O6
• SMILES: [C@@H]1(C=C2CC[C@H]3[C@@H]4CCC5([C@]4(CC(=O)[C@@H]3[C@]2([C@H]([C@@H]1O)O)C)C)OCCO5)NC=O
• Title of publication: Synthesis of (+)-Cortistatin A
• Authors of publication: Ryan A. Shenvi; Carlos A. Guerrero; Jun Shi; Chuang-Chuang Li; Phil S. Baran
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 7241 - 7243
• a: 7.3942 ± 0.0003 Å
• b: 9.8421 ± 0.0004 Å
• c: 27.3297 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1988.9 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No