Information card for entry 7223092

Structure parameters

• Chemical name: tauroursodeoxycholic acid
• Formula: C26 H49 N O8 S
• Calculated formula: C26 H49 N O8 S
• SMILES: S(=O)(=O)([O-])CCNC(=O)CC[C@H]([C@H]1CC[C@H]2[C@H]3[C@@H]([C@]4(CC[C@@H](O)C[C@H]4C[C@@H]3O)C)CC[C@]12C)C.[OH3+].O
• Title of publication: Four solid forms of tauroursodeoxycholic acid and solid-state transformations: effects of temperature and milling
• Authors of publication: Xu, Kailin; Zheng, Shoujun; Guo, Liuqi; Li, Shanshan; Wang, Lili; Tang, Peixiao; Yan, Jin; Wu, Di; Li, Hui
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 9.6537 ± 0.0004 Å
• b: 8.3429 ± 0.0003 Å
• c: 17.285 ± 0.0007 Å
• α: 90°
• β: 91.145 ± 0.004°
• γ: 90°
• Cell volume: 1391.85 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No