Information card for entry 2006240

Structure parameters

• Formula: C31 H46 O7
• Calculated formula: C31 H46 O7
• SMILES: O[C@H]1C[C@@H]2[C@](CC1)([C@@H]1[C@@H](CC2)[C@H]2[C@@]([C@@H](O)C1)(C)[C@H](CC2)[C@H](C)CCC(=O)O)C.Oc1ccccc1C(=O)O
• Title of publication: A 1:1 Deoxycholic Acid‒Salicylic Acid Complex
• Authors of publication: Limmatvapirat, Sontaya; Yamaguchi, Kentaro; Yonemochi, Etsuo; Oguchi, Toshio; Yamamoto, Keiji
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 803 - 805
• a: 15.866 ± 0.002 Å
• b: 17.32 ± 0.002 Å
• c: 10.3158 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2834.8 ± 0.5 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0444
• Goodness-of-fit parameter for significantly intense reflections: 1.867
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No