Information card for entry 2007631

Structure parameters

• Chemical name: 28-methoxy-28-oxo-1,2-dinor-10α,18β-oleano-9,12-dien-3,10β-olide
• Formula: C29 H42 O4
• Calculated formula: C29 H42 O4
• SMILES: O1C(=O)C([C@@H]2CC[C@@]3(C(=CC=C4[C@]3(CC[C@@]3([C@H]4CC(CC3)(C)C)C(=O)OC)C)[C@]12C)C)(C)C
• 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: 6.58 ± 0.001 Å
• b: 12.1344 ± 0.001 Å
• c: 32.338 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2582 ± 0.5 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: 0.041
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections: 0.102
• Weighted residual factors for significantly intense reflections: 0.094
• Goodness-of-fit parameter for all reflections: 1.053
• Goodness-of-fit parameter for significantly intense reflections: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No