Information card for entry 1517804

Structure parameters

• Formula: C30 H48 O7
• Calculated formula: C30 H48 O7
• SMILES: O[C@H]1C([C@H]2[C@@]([C@@H]3[C@@](CC2)([C@]2([C@H]4[C@](O)(O[C@]5([C@@H]4[C@]4(C[C@H](OC4=O)[C@H]5C)CC2)C)C3)C)C)(C[C@H]1O)C)(C)C.O
• Title of publication: Anti-inflammatory Ursane- and Oleanane-Type Triterpenoids from Vitex negundo var. cannabifolia.
• Authors of publication: Li, Man-Man; Su, Xiao-Qin; Sun, Jing; Gu, Yu-Fan; Huang, Zheng; Zeng, Ke-Wu; Zhang, Qian; Zhao, Yun-Fang; Ferreira, Daneel; Zjawiony, Jordan K.; Li, Jun; Tu, Peng-Fei
• Journal of publication: Journal of natural products
• Year of publication: 2014
• Journal volume: 77
• Journal issue: 10
• Pages of publication: 2248 - 2254
• a: 12.9465 ± 0.0004 Å
• b: 14.7156 ± 0.0005 Å
• c: 15.0171 ± 0.0005 Å
• α: 89.616 ± 0.003°
• β: 73.336 ± 0.003°
• γ: 78.252 ± 0.003°
• Cell volume: 2679.35 ± 0.16 ų
• Cell temperature: 97.5 K
• Ambient diffraction temperature: 97.5 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: 0.0635
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1654
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No