Information card for entry 1503692

Structure parameters

• Formula: C31 H46 O5
• Calculated formula: C31 H46 O5
• SMILES: C1[C@@H]2[C@@H](C(=C)C(=O)O2)[C@]2(CCC(=O)OC)[C@]3([C@@H]1[C@]1([C@](CC3)([C@H](CC1)[C@H](C)CC/C=C(/CO)C)C)C)C2
• Title of publication: Cytotoxic 3,4-seco-cycloartane triterpenes from Gardenia sootepensis.
• Authors of publication: Nuanyai, Thanesuan; Sappapan, Reungrit; Teerawatananond, Thapong; Muangsin, Nongnuj; Pudhom, Khanitha
• Journal of publication: Journal of natural products
• Year of publication: 2009
• Journal volume: 72
• Journal issue: 6
• Pages of publication: 1161 - 1164
• a: 7.3556 ± 0.0002 Å
• b: 7.4296 ± 0.0002 Å
• c: 14.2899 ± 0.0004 Å
• α: 81.762 ± 0.001°
• β: 82.937 ± 0.001°
• γ: 65.002 ± 0.001°
• Cell volume: 698.77 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No