Information card for entry 1506458

Structure parameters

• Chemical name: Cyclo-bis(3-glycolyloxycholate)
• Formula: C52 H80 O12
• Calculated formula: C52 H79 O12
• SMILES: C[C@@H]1CCC(=O)OCC(=O)O[C@@H]2CC[C@@]3([C@@H]4[C@H]([C@H]5[C@@]([C@H](C4)O)(C)[C@@H]([C@@H](CCC(=O)OCC(=O)O[C@H]4C[C@H]6C[C@H]([C@H]7[C@@H]8CC[C@H]1[C@]8([C@H](C[C@@H]7[C@]6(CC4)C)O)C)O)C)CC5)[C@H](O)C[C@@H]3C2)C
• 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: 7.574 ± 0.006 Å
• b: 27.38 ± 0.02 Å
• c: 15.555 ± 0.014 Å
• α: 90°
• β: 104.028 ± 0.014°
• γ: 90°
• Cell volume: 3130 ± 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: 0.087
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.2081
• Weighted residual factors for all reflections included in the refinement: 0.2198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No