Information card for entry 7155086

Structure parameters

• Chemical name: (4S,5S,9S,10R)-13,14-seco-13-oxo-18-hydroxy-ent-abieta-7-en-14- oic acid
• Formula: C20 H32 O4
• Calculated formula: C20 H32 O4
• SMILES: O=C(O)C1=CC[C@@H]2[C@](CCC[C@]2([C@@H]1CCC(=O)C(C)C)C)(CO)C
• Title of publication: ent-Abietane diterpenoids with anti-neuroinflammatory activity from the rare Chloranthaceae plant Chloranthus oldhamii.
• Authors of publication: Xiong, Juan; Hong, Zhi-Lai; Xu, Peng; Zou, Yike; Yu, Shang-Bo; Yang, Guo-Xun; Hu, Jin-Feng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 4678 - 4689
• a: 11.8465 ± 0.0005 Å
• b: 23.7593 ± 0.001 Å
• c: 6.5189 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1834.84 ± 0.14 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0625
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.158
• Weighted residual factors for all reflections included in the refinement: 0.1632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No