Information card for entry 4505302

Structure parameters

• Formula: C50 H84 O13
• Calculated formula: C50 H76 O13
• SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@H](C)CC(=O)O)C)C.O1CCCC1.O
• Title of publication: Systematic Structural Study of Asymmetric Supramolecular Assembly by a Series of Bile Acid Derivatives with Different Side-Chain Lengths
• Authors of publication: Kato, Kazuaki; Sugahara, Michihiro; Tohnai, Norimitsu; Sada, Kazuki; Miyata, Mikiji
• Journal of publication: Crystal Growth & Design
• Year of publication: 2004
• Journal volume: 4
• Journal issue: 2
• Pages of publication: 263
• a: 10.834 ± 0.003 Å
• b: 15.354 ± 0.006 Å
• c: 7.745 ± 0.004 Å
• α: 93.77 ± 0.02°
• β: 109 ± 0.03°
• γ: 79.99 ± 0.02°
• Cell volume: 1199.6 ± 0.9 ų
• Cell temperature: 213.2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.2259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No