Information card for entry 2213403

Structure parameters

• Chemical name: 2b,24-dihydroxyurs-12-en-27-oic acid methanol solvate
• Formula: C31 H52 O5
• Calculated formula: C31 H52 O5
• SMILES: O[C@@H]1CC[C@@]2([C@@H]([C@]1(C)CO)CC[C@]1([C@H]2CC=C2[C@@]1(CC[C@]1([C@@H]2[C@@H]([C@H](CC1)C)C)C)C(=O)O)C)C.OC
• Title of publication: 2β,24-Dihydroxyurs-12-en-27-oic acid methanol solvate from the rhizome of <i>Astilbe chinensis</i>
• Authors of publication: Jun-Yi Hu; Zhi Yao; Ying-Qian Xu; Pu Liu; Hong-Quan Duan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2375 - o2377
• a: 11.068 ± 0.003 Å
• b: 7.9037 ± 0.0018 Å
• c: 16.677 ± 0.004 Å
• α: 90°
• β: 95.487 ± 0.004°
• γ: 90°
• Cell volume: 1452.2 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0716
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes