Information card for entry 1553320

Structure parameters

• Formula: C20 H22 O5
• Calculated formula: C20 H22 O5
• SMILES: O=C1CC[C@]2([C@H](C1(C)C)CC(=O)c1c2c(O)c2oc(cc2c1O)C)C
• Title of publication: Abietane Diterpenoids from the Roots of Clerodendrum trichotomum and Their Nitric Oxide Inhibitory Activities.
• Authors of publication: Hu, Hai-Jun; Zhou, Yue; Han, Zhu-Zhen; Shi, Yan-Hong; Zhang, Shu-Sheng; Wang, Zheng-Tao; Yang, Li
• Journal of publication: Journal of natural products
• Year of publication: 2018
• Journal volume: 81
• Journal issue: 7
• Pages of publication: 1508 - 1516
• a: 8.2214 ± 0.0001 Å
• b: 10.0997 ± 0.0002 Å
• c: 20.3117 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1686.56 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.0349
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No