Information card for entry 4116789

Structure parameters

• Common name: cholic acid 4-fluoropropiophenone clathrate
• Chemical name: 3αlpha,7αlpha,12αlpha-trihydroxy-5βeta-cholan-24-oic acid 4-fluoropropiophenone clathrate
• Formula: C33 H49 F O6
• Calculated formula: C33 H49 F O6
• SMILES: C1C[C@H](C[C@H]2C[C@H]([C@@H]3[C@@H]([C@@]12C)C[C@@H]([C@]1([C@H]3CC[C@@H]1[C@H](C)CCC(=O)O)C)O)O)O.O=C(c1ccc(F)cc1)CC
• Title of publication: Generation of Chirality in Guest Aromatic Ketones Included in the Crystals of Steroidal Bile Acids
• Authors of publication: Maria Gdaniec; Tadeusz Połoński
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 7353 - 7354
• a: 16.668 ± 0.003 Å
• b: 8.15 ± 0.004 Å
• c: 12.064 ± 0.002 Å
• α: 90°
• β: 113.24 ± 0.02°
• γ: 90°
• Cell volume: 1505.9 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 all reflections: 0.1205
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections: 0.1356
• Weighted residual factors for significantly intense reflections: 0.1016
• Goodness-of-fit parameter for all reflections: 1.055
• Goodness-of-fit parameter for significantly intense reflections: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No