Information card for entry 2006035

Structure parameters

• Chemical name: 3α,7α,12α-Trihydroxy-5β-cholan-24-amide Dihydrate
• Formula: C24 H45 N O6
• Calculated formula: C24 H45 N O6
• 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)O)C.O.O
• Title of publication: Cholamide Dihydrate
• Authors of publication: Wahle, M. C.; Fanwick, P. E.; Byrn, S. R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 480 - 482
• a: 10.3344 ± 0.0007 Å
• b: 10.8162 ± 0.0007 Å
• c: 11.362 ± 0.0007 Å
• α: 90°
• β: 108.73 ± 0.006°
• γ: 90°
• Cell volume: 1202.77 ± 0.14 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.13
• Weighted residual factors for significantly intense reflections: 0.114
• Goodness-of-fit parameter for all reflections: 1.062
• Goodness-of-fit parameter for significantly intense reflections: 1.02
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No