Information card for entry 1515935

Structure parameters

• Formula: C30 H51 N O6 S
• Calculated formula: C30 H51 N O6 S
• SMILES: S(CC[C@H](NC(=O)CC[C@H]([C@@H]1[C@]2([C@@H](O)C[C@H]3[C@@H]([C@H](O)C[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]2CC1)C)C)C(=O)OC)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: 10.2484 ± 0.0003 Å
• b: 7.5897 ± 0.0002 Å
• c: 19.3681 ± 0.0005 Å
• α: 90°
• β: 105.323 ± 0.002°
• γ: 90°
• Cell volume: 1452.94 ± 0.07 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: 0.0763
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No