Information card for entry 2202009

Structure parameters

• Common name: methyl katononate
• Chemical name: 3-oxo-olean-12-en-20-alpha-methylcarboxylate
• Formula: C31 H48 O3
• Calculated formula: C31 H48 O3
• SMILES: O=C1CC[C@]2([C@@H]3CC=C4[C@H]5C[C@@](CC[C@]5(CC[C@@]4([C@]3(CC[C@@H]2C1(C)C)C)C)C)(C)C(=O)OC)C
• Title of publication: 3-Oxoolean-12-en-20-yl α-methylcarboxylate
• Authors of publication: Doriguetto, Antonio C.; Duarte, Lucienir P.; Ellena, Javier A.; Silva, Grácia D. F.; Mascarenhas, Yvonne P.; Cota, André B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: o164 - o166
• a: 12.0144 ± 0.0004 Å
• b: 7.275 ± 0.0004 Å
• c: 30.364 ± 0.002 Å
• α: 90°
• β: 99.565 ± 0.002°
• γ: 90°
• Cell volume: 2617.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes