Information card for entry 4511132

Structure parameters

• Formula: C24 H40 O5
• Calculated formula: C24 H40 O5
• SMILES: C1C[C@H](C[C@H]2C[C@H]([C@@H]3[C@@H]([C@@]12C)C[C@@H]([C@]1([C@H]3CC[C@@H]1[C@H](C)CCC(=O)O)C)O)O)O
• Title of publication: Solid-State NMR, X-ray Diffraction, and Thermoanalytical Studies Towards the Identification, Isolation, and Structural Characterization of Polymorphs in Natural Bile Acids
• Authors of publication: Nonappa,; Lahtinen, Manu; Ikonen, Satu; Kolehmainen, Erkki; Kauppinen, Reijo
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 4710
• a: 8.3516 ± 0.0001 Å
• b: 16.4363 ± 0.0002 Å
• c: 16.7544 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2299.87 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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 all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No