Information card for entry 2007327

Structure parameters

• Formula: C29 H46 O6
• Calculated formula: C29 H46 O6
• SMILES: COC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)OC(=O)C(=C)C)C
• Title of publication: Methyl 7α,12α-Dihydroxy-3α-methacryloyloxy-5β-cholan-24-oate
• Authors of publication: Liu, Huiyou; Bélanger-Gariépy, Francine; Akram, Mehdi; Moskova, Mariana; Zhu, Xiao-Xia
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 801 - 803
• a: 7.663 ± 0.001 Å
• b: 11.833 ± 0.003 Å
• c: 29.452 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2670.6 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.093
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections: 0.665
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No