Information card for entry 2105528

Structure parameters

• Common name: 5-β-Cholanic acid -3-oxime
• Formula: C24 H39 N O3
• Calculated formula: C24 H39 N O3
• SMILES: O/N=C1/CC[C@@]2([C@H](C1)CC[C@H]1[C@H]2CC[C@@]2([C@@H]1CC[C@H]2[C@H](CCC(=O)O)C)C)C
• Title of publication: Oxime‒Carboxyl Hydrogen Bonds: the Preferred Interaction Determining Crystal Packing of `Carboxyoximes'
• Authors of publication: Maurin, J. K.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 866 - 871
• a: 14.564 ± 0.003 Å
• b: 14.564 ± 0.003 Å
• c: 20.282 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3725.7 ± 1.4 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 4
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.1253
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections: 0.2831
• Weighted residual factors for significantly intense reflections: 0.1489
• Goodness-of-fit parameter for all reflections: 0.914
• Goodness-of-fit parameter for significantly intense reflections: 1.411
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No