Information card for entry 1502211

Structure parameters

• Chemical name: cyclobis[7-O-(4-pentenoyl)chenodeoxycholate] chloroform-acetone solvate
• Formula: C59.95 H91.375 Cl1.575 O8.475
• Calculated formula: C59.95 H91.375 Cl1.575 O8.475
• SMILES: C1C[C@@H]2C[C@H]3C[C@H]([C@@H]4[C@@H]([C@@]13C)CC[C@]1([C@H]4CC[C@@H]1[C@H](C)CCC(=O)O[C@@H]1CC[C@]3([C@@H](C1)C[C@H]([C@@H]1[C@@H]3CC[C@]3([C@H]1CC[C@@H]3[C@H](C)CCC(=O)O2)C)OC(=O)CCC=C)C)C)OC(=O)CCC=C.C(Cl)(Cl)Cl.O=C(C)C
• Title of publication: Bile acid-based cage compounds with lipophilic outer shells and inner cavities.
• Authors of publication: Bai, Xinyan; Barnes, Charles; Pascal, Jr, Robert A; Chen, Xueyi; Dias, Jerry Ray
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 3064 - 3067
• a: 18.3457 ± 0.0009 Å
• b: 24.3333 ± 0.0012 Å
• c: 24.9713 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11147.5 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.1299
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for significantly intense reflections: 1.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No