Information card for entry 1545997

Structure parameters

• Formula: C21 H23 N O6
• Calculated formula: C21 H23 N O6
• SMILES: O1[C@@]23C(=C[C@@H]1C(=O)C=C2)c1c(cc(OC)c(OC)c1OC)CC[C@@H]3NC(=O)C
• Title of publication: Enantioselective Total Synthesis of (–)-Colchicine, (+)-Demecolcinone and Metacolchicine: Determination of the Absolute Configurations of the Latter Two Alkaloids
• Authors of publication: Chen, Bo; Liu, Xin; Hu, Ya-Jian; Zhang, Dongmei; Deng, Lijuan; Lu, Jieyu; Min, Long; Ye, Wen-Cai; Li, Chuang-Chuang
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 8.76 ± 0.003 Å
• b: 13.957 ± 0.005 Å
• c: 16.322 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1995.6 ± 1.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0889
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.24
• Weighted residual factors for all reflections included in the refinement: 0.2659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No