Information card for entry 1545998

Structure parameters

• Chemical name: liux-1
• Formula: C40 H36 N3 O14
• Calculated formula: C40 H36 N3 O14
• SMILES: O=c1cc2[C@@H](N(C(=O)C)C(=O)c3ccc(cc3)N(=O)=O)CCc3c(c2ccc1COC(=O)c1ccc(cc1)N(=O)=O)c(c(OC)c(OC)c3)OC.O(C(=O)C)CC
• 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: 13.869 ± 0.009 Å
• b: 9.736 ± 0.008 Å
• c: 14.969 ± 0.011 Å
• α: 90°
• β: 105.103 ± 0.018°
• γ: 90°
• Cell volume: 1951 ± 3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1221
• Residual factor for significantly intense reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.2557
• Weighted residual factors for all reflections included in the refinement: 0.3148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No