Information card for entry 2005617

Structure parameters

• Chemical name: Methyl 3α-methacryloylamino-7α,12α-dihydroxy-5β-cholanoate
• Formula: C29 H47 N O5
• Calculated formula: C29 H47 N O5
• 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)NC(=O)C(=C)C)C
• Title of publication: Methyl 7α,12α-Dihydroxy-3α-methacryloylamino-5β-cholan-24-oate
• Authors of publication: Akram, M.; Denike, J. K.; Bélanger-Gariépy, F.; Zhu, X.-X.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2905 - 2907
• a: 12.303 ± 0.002 Å
• b: 18.668 ± 0.004 Å
• c: 13.09 ± 0.002 Å
• α: 90°
• β: 112.81 ± 0.02°
• γ: 90°
• Cell volume: 2771.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0471
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for all reflections: 0.0896
• Weighted residual factors for significantly intense reflections: 0.0853
• Goodness-of-fit parameter for all reflections: 0.942
• Goodness-of-fit parameter for significantly intense reflections: 1.001
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CopperKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No