Information card for entry 2009027

Structure parameters

• Chemical name: 2-Formyl-3-hydroxy-18Hβ-olean-2,12-dien-28-oic acid methyl ester
• Formula: C32 H48 O4
• Calculated formula: C32 H48 O4
• SMILES: O=CC1=C(O)C([C@@H]2CC[C@@]3([C@@H]([C@]2(C1)C)CC=C1[C@]3(CC[C@@]2([C@H]1CC(CC2)(C)C)C(=O)OC)C)C)(C)C
• Title of publication: Triterpenoide. XVI. 2-Formylderivate des Oleanonsäure-methylesters und <i>Allo</i>-betulons
• Authors of publication: Gzella, Andrzej
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 10
• Pages of publication: 1730 - 1733
• a: 6.8848 ± 0.0008 Å
• b: 13.7645 ± 0.001 Å
• c: 29.628 ± 0.002 Å
• α: 90 ± 0.006°
• β: 90 ± 0.008°
• γ: 90 ± 0.008°
• Cell volume: 2807.7 ± 0.4 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: 0.0444
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No