Information card for entry 2101548

Structure parameters

• Formula: C28 H51 N O5
• Calculated formula: C28 H53 N O5
• SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N)C)C)O)C.CCC(CC)O
• Title of publication: Structures of three inclusion compounds of cholanamide with either (<i>S</i>)-enantiomer, (<i>R</i>)-enantiomer or an optically resolved mixture of butan-2-ol
• Authors of publication: Briozzo, P.; Kondo, T.; Sada, K.; Miyata, M.; Miki, K.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 728 - 733
• a: 13.251 ± 0.001 Å
• b: 7.869 ± 0.001 Å
• c: 14.045 ± 0.001 Å
• α: 90°
• β: 104.82 ± 0.01°
• γ: 90°
• Cell volume: 1415.8 ± 0.2 ų
• Cell temperature: 298 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.058
• Goodness-of-fit parameter for significantly intense reflections: 2.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No