Information card for entry 2223232

Structure parameters

• Chemical name: Methyl 3-dehydroxy-3-oxoursolate
• Formula: C31 H48 O3
• Calculated formula: C31 H48 O3
• SMILES: O(C)C(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C
• Title of publication: Methyl 3-dehydroxy-3-oxoursolate
• Authors of publication: Awang, Khalijah; Abdullah, Nor Hayati; Thomas, Noel F.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2113
• a: 8.0298 ± 0.0002 Å
• b: 8.4775 ± 0.0002 Å
• c: 39.0492 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2658.18 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0424
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes