Information card for entry 4104750

Structure parameters

• Formula: C15 H16 O3
• Calculated formula: C13.21 H16 O2.64
• SMILES: O=C1[C@@H]2O[C@@H]2C[C@]23O[C@@]4(CC2)CCCC=C4C=C13.O=C1[C@H]2O[C@H]2C[C@@]23O[C@]4(CC2)CCCC=C4C=C13
• Title of publication: Total Synthesis and Biological Evaluation of Cortistatins A and J and Analogues Thereof
• Authors of publication: K. C. Nicolaou; Xiao-Shui Peng; Ya-Ping Sun; Damien Polet; Bin Zou; Chek Shik Lim; David Y.-K. Chen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 10587 - 10597
• a: 8.8065 ± 0.0005 Å
• b: 9.5799 ± 0.0003 Å
• c: 13.8828 ± 0.001 Å
• α: 90°
• β: 96.494 ± 0.003°
• γ: 90°
• Cell volume: 1163.71 ± 0.11 ų
• Cell temperature: 93.1 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 8.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No