Information card for entry 2008500

Structure parameters

• Chemical name: 3β,4β-epoxy-7-oxo-7a-oxa-5β-cholanoic acid
• Formula: C24 H36 O5
• Calculated formula: C24 H36 O5
• SMILES: C1C[C@H]2[C@@H]([C@H]3CC(=O)O[C@@H]4[C@@H]([C@@]13C)CC[C@]1([C@H]4CC[C@@H]1[C@H](C)CCC(=O)O)C)O2
• Title of publication: 3β,4β-Epoxy-7-oxo-7a-oxa-7a-homo-5β-cholan-24-oic acid
• Authors of publication: Angel Dago Morales; Santiago García-Granda; Roxana Pérez Gil; Francisco Coll-Manchado
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 5
• Pages of publication: IUC9900043
• a: 6.318 ± 0.004 Å
• b: 15.69 ± 0.04 Å
• c: 11.161 ± 0.006 Å
• α: 90°
• β: 103.48 ± 0.05°
• γ: 90°
• Cell volume: 1076 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No