Information card for entry 7158525

Structure parameters

• Formula: C29 H42 O9
• Calculated formula: C29 H42 O9
• SMILES: C[C@]12CC[C@H](C[C@H]1C[C@H]([C@@H]1[C@@H]2C[C@@H](C)[C@@]23[C@H]1CC(=O)O[C@]2([C@H](C)CCC(=O)OC)O3)OC(=O)C)OC(=O)C
• 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: 14.8186 ± 0.0004 Å
• b: 6.1275 ± 0.0002 Å
• c: 17.0159 ± 0.0004 Å
• α: 90°
• β: 103.869 ± 0.003°
• γ: 90°
• Cell volume: 1500.02 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0443
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No