Information card for entry 2238190

Structure parameters

• Chemical name: Methyl 3-[(chloromethoxy)carbonyloxy]-7-hydroxycholan-24-oate
• Formula: C27 H43 Cl O6
• Calculated formula: C27 H43 Cl O6
• SMILES: ClCOC(=O)O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)OC)C)C)O)C
• Title of publication: Methyl 3-[(chloromethoxy)carbonyloxy]-7-hydroxycholan-24-oate
• Authors of publication: Zhong, Jia-Liang; Sun, Wen-Xia; Zhang, Fu-Li; Liu, Li-Hong; Liu, He
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1186
• a: 7.8896 ± 0.0013 Å
• b: 10.9493 ± 0.0017 Å
• c: 30.683 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2650.6 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1066
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes