Information card for entry 2009028

Structure parameters

• Chemical name: 2-Formyl-19β,28-epoxy-3-hydroxy-18Hα-olean-2-ene
• Formula: C31 H48 O3
• Calculated formula: C31 H48 O3
• SMILES: O=CC1=C(O)C([C@@H]2CC[C@@]3([C@@H]([C@]2(C1)C)CC[C@H]1[C@]3(CC[C@]23[C@@H]1[C@@H](OC3)C(CC2)(C)C)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: 6.6351 ± 0.0008 Å
• b: 12.7178 ± 0.001 Å
• c: 15.6807 ± 0.0014 Å
• α: 90 ± 0.007°
• β: 95 ± 0.009°
• γ: 90 ± 0.009°
• Cell volume: 1318.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.053
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No