Information card for entry 2005972

Structure parameters

• Chemical name: N,N-dimethyl-3α,7α,12α-Trihydroxy-5β-cholan-24-amide Hemihydrate
• Formula: C26 H49 N O5.5
• Calculated formula: C26 H46 N O4.5
• SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N(C)C)C)C)O)C.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: 16.565 ± 0.003 Å
• b: 39.504 ± 0.004 Å
• c: 7.824 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5120 ± 5 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: 0.233
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for all reflections: 0.256
• Weighted residual factors for significantly intense reflections: 0.163
• Goodness-of-fit parameter for all reflections: 1.057
• Goodness-of-fit parameter for significantly intense reflections: 1.236
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No