Information card for entry 2009291

Structure parameters

• Chemical name: 3-Oxo-18β-olean-12-en-28-oic acid methyl ester
• Formula: C31 H48 O3
• Calculated formula: C31 H48 O3
• SMILES: O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)OC)C)C)C
• Title of publication: Triterpenoide. XVIII. Kristallstrukturen von 2-Oxo- und 3-Oxo-18β-olean-12-en-28-säure-methylestern
• Authors of publication: Gzella, Andrzej
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 2153 - 2156
• a: 6.8765 ± 0.0012 Å
• b: 13.607 ± 0.0014 Å
• c: 29.118 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2724.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.048
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No