Information card for entry 1515934

Structure parameters

• Formula: C30 H51 N O5 S
• Calculated formula: C30 H51 N O5 S
• SMILES: CSCC[C@@H](C(=O)OC)NC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)C
• Title of publication: Bile acid–amino acid ester conjugates: gelation, structural properties, and thermoreversible solid to solid phase transition
• Authors of publication: Noponen, Virpi; Nonappa,; Lahtinen, Manu; Valkonen, Arto; Salo, Hannu; Kolehmainen, Erkki; Sievänen, Elina
• Journal of publication: Soft Matter
• Year of publication: 2010
• Journal volume: 6
• Journal issue: 16
• Pages of publication: 3789
• a: 10.1765 ± 0.0004 Å
• b: 7.5262 ± 0.0003 Å
• c: 19.5268 ± 0.0008 Å
• α: 90°
• β: 102.747 ± 0.002°
• γ: 90°
• Cell volume: 1458.71 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.1282
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No