Information card for entry 7216026

Structure parameters

• Formula: C31 H46 Cl2 O5
• Calculated formula: C31 H46 Cl2 O5
• SMILES: Clc1c(ccc(Cl)c1)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: Guest-induced inversion of an asymmetric host layer in inclusion crystals of cholic acid
• Authors of publication: Nakano, Kazunori; Sada, Kazuki; Aburaya, Kazuaki; Nakagawa, Kenji; Yoswathananont, Nungruethai; Tohnai, Norimitsu; Miyata, Mikiji
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 6
• Pages of publication: 461
• a: 12.083 ± 0.002 Å
• b: 8.1351 ± 0.0005 Å
• c: 16.265 ± 0.001 Å
• α: 90°
• β: 111.618 ± 0.006°
• γ: 90°
• Cell volume: 1486.3 ± 0.3 ų
• Cell temperature: 203.2 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: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.2202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.986
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Duplicate of: 7203347
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No