Information card for entry 7158528

Structure parameters

• Formula: C25 H46 O6
• Calculated formula: C25 H46 O6
• SMILES: C[C@]12CC[C@H](C[C@H]1C[C@H]([C@@H]1[C@@H]2C[C@@H](C)[C@H]2[C@H]1CC[C@H]2[C@H](C)C[C@H](C)C(=O)O)O)O.O.O
• Title of publication: Synthesis of 12β-methyl-18-<i>nor</i>-avicholic acid analogues as potential TGR5 agonists.
• Authors of publication: Ure, Elizabeth M.; Harris, Lawrence D.; Cameron, Scott A.; Weymouth-Wilson, Alex; Furneaux, Richard H.; Pitman, Janet L.; Hinkley, Simon F.; Luxenburger, Andreas
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 17
• Pages of publication: 3511 - 3527
• a: 7.4781 ± 0.0004 Å
• b: 12.81 ± 0.0008 Å
• c: 25.4104 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2434.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No