Information card for entry 2007630

Structure parameters

• Chemical name: 11α-hydroxy-28-methoxy-28-oxo-2,3-dinor-18β-olean-12-en-1,4-olide
• Formula: C29 H46 O6
• Calculated formula: C29 H44 O6
• SMILES: COC(=O)[C@]12CC[C@@]3(C(=C[C@H]([C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)C(=O)OC3(C)C)O)[C@@H]2CC(CC1)(C)C)C.O
• Title of publication: Triterpenoide. XIII. Über weitere neue Triterpenlactone
• Authors of publication: Gzella, Andrzej; Zaprutko, Lucjusz; Wrzeciono, Urszula
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 9
• Pages of publication: 1309 - 1312
• a: 9.8205 ± 0.001 Å
• b: 10.9505 ± 0.001 Å
• c: 25.645 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2757.8 ± 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: 0.05
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections: 0.133
• Weighted residual factors for significantly intense reflections: 0.122
• Goodness-of-fit parameter for all reflections: 1.061
• Goodness-of-fit parameter for significantly intense reflections: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No