Information card for entry 2203728

Structure parameters

• Formula: C30 H46 O
• Calculated formula: C30 H46 O
• SMILES: C1=CC(=O)C([C@H]2CC[C@]3([C@H]([C@]12C)CC[C@@H]1[C@@]3(CC[C@]2([C@H]1[C@@H](C(=C)C)CC2)C)C)C)(C)C
• Title of publication: Lup-1,20(29)-dien-3-one, a triterpenoid from <i>Agyneia bacciformis</i> A. Juss
• Authors of publication: Shamaladevi Nagaraja Rao; Saradha Vasanth; Vasantha Pattabhi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o1092 - o1093
• a: 10.422 ± 0.004 Å
• b: 13.881 ± 0.005 Å
• c: 17.591 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2544.9 ± 1.6 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: 0.0787
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No