Information card for entry 2005971

Structure parameters

• Chemical name: N-methyl-3α,7α,12α-Trihydroxy-5β-cholan-24-amide Sesquihydrate
• Formula: C25 H46 N O5.5
• Calculated formula: C25 H46 N O5.5
• SMILES: CNC(=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)O)C.O.O
• Title of publication: Hydrated Structures of <i>N</i>-Methylated Cholamide Derivatives
• Authors of publication: Wahle, M. C.; Byrn, S. R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 334 - 339
• a: 16.8089 ± 0.0009 Å
• b: 38.7649 ± 0.001 Å
• c: 7.887 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5139 ± 3 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.165
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for all reflections: 0.237
• Weighted residual factors for significantly intense reflections: 0.165
• Goodness-of-fit parameter for all reflections: 1.2
• Goodness-of-fit parameter for significantly intense reflections: 1.224
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No