Information card for entry 2005970

Structure parameters

• Chemical name: N-methyl-3α,7α,12α-Trihydroxy-5β-cholan-24-amide Quarterhydrate
• Formula: C25 H43.5 N O4.25
• Calculated formula: C25 H43.5 N O4.25
• 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: 14.0117 ± 0.0011 Å
• b: 8.0111 ± 0.0005 Å
• c: 21.6959 ± 0.0011 Å
• α: 90°
• β: 99.123 ± 0.005°
• γ: 90°
• Cell volume: 2404.5 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 3
• Hermann-Mauguin space group symbol: P 1 2 1
• Hall space group symbol: P 2y
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.135
• Weighted residual factors for significantly intense reflections: 0.11
• Goodness-of-fit parameter for all reflections: 1.075
• Goodness-of-fit parameter for significantly intense reflections: 1.011
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No