Information card for entry 1506459

Structure parameters

• Chemical name: Cyclo-bis(3-glycolyloxycholate)
• Formula: C52 H80 O12
• Calculated formula: C52 H79 O12
• SMILES: C[C@H]1[C@@H]2[C@]3(C)[C@H]([C@H]4[C@H](C[C@@H]3O)[C@]3(C)[C@@H](C[C@H](OC(=O)COC(=O)CC[C@@H](C)[C@@H]5[C@]6(C)[C@H]([C@H]7[C@@H]([C@@]8(C)CC[C@@H](OC(=O)COC(=O)CC1)C[C@H]8C[C@H]7O)C[C@@H]6O)CC5)CC3)C[C@H]4O)CC2
• Title of publication: Selective and unusual fluoride ion complexation by a steroidal receptor using OH...F- and CH...F- interactions: a new motif for anion coordination?
• Authors of publication: Ghosh, Sanjib; Choudhury, Angshuman Roy; Guru Row, Tayur N.; Maitra, Uday
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 1441 - 1444
• a: 11.529 ± 0.01 Å
• b: 16.683 ± 0.014 Å
• c: 12.782 ± 0.011 Å
• α: 90°
• β: 98.895 ± 0.015°
• γ: 90°
• Cell volume: 2429 ± 4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1313
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.2119
• Weighted residual factors for all reflections included in the refinement: 0.2331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No