Information card for entry 2009288

Structure parameters

• Chemical name: 3,28-Dimethoxy-3,11,28-trioxo-2,3-seco-18β-olean-12-en-2,9α-olide
• Formula: C32 H46 O7
• Calculated formula: C32 H46 O7
• SMILES: O=C(OC)C([C@@H]1CC[C@@]2([C@]3(OC(=O)C[C@@]13C)C(=O)C=C1[C@]2(CC[C@@]2([C@H]1CC(CC2)(C)C)C(=O)OC)C)C)(C)C
• Title of publication: Triterpenoide. XVII. 3,28-Dimethoxy-3,11,28-trioxo-2,3-seco-18β-olean-12-en-2,9α-olid
• 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: 2151 - 2153
• a: 29.143 ± 0.004 Å
• b: 7.456 ± 0.002 Å
• c: 14.855 ± 0.002 Å
• α: 90°
• β: 116.33 ± 0.02°
• γ: 90°
• Cell volume: 2893 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 all reflections: 0.04
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No