Information card for entry 4503336

Structure parameters

• Formula: C31 H47 Br O5
• Calculated formula: C31 H47 Br O5
• SMILES: Brc1cc(ccc1)C.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)CCC(=O)O)C)C
• Title of publication: Importance of Weak Hydrogen Bonds in the Formation of Cholamide Inclusion Crystals with Aromatic Guests
• Authors of publication: Aburaya, Kazuaki; Nakano, Kazunori; Sada, Kazuki; Yoswathananont, Nungruethai; Shigesato, Masashi; Hisaki, Ichiro; Tohnai, Norimitsu; Miyata, Mikiji
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 1013
• a: 12.047 ± 0.002 Å
• b: 8.151 ± 0.001 Å
• c: 15.856 ± 0.002 Å
• α: 90°
• β: 108.639 ± 0.003°
• γ: 90°
• Cell volume: 1475.3 ± 0.4 ų
• Cell temperature: 296.2 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: 0.177
• Weighted residual factors for all reflections included in the refinement: 0.4436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.946
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No