Information card for entry 7158531

Structure parameters

• Formula: C25 H42 O4
• Calculated formula: C25 H42 O4
• SMILES: O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[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
• 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: 32.26794 ± 0.00016 Å
• b: 32.26794 ± 0.00016 Å
• c: 6.19392 ± 0.00004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5585.2 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0247
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No