Information card for entry 1540529

Structure parameters

• Formula: C21 H36 O3
• Calculated formula: C21 H36 O3
• SMILES: O[C@@H]1CC[C@@]2([C@@H](C1(C)C)C[C@@H](O)C1=C[C@@](CC[C@@H]21)(C)C=C)C.OC
• Title of publication: Bioactive ent-Pimarane and ent-Abietane Diterpenoids from the Whole Plants of Chloranthus henryi.
• Authors of publication: Xie, Chunfeng; Sun, Lingmei; Liao, Kai; Liu, Sheng; Wang, Meicheng; Xu, Jing; Bartlam, Mark; Guo, Yuanqiang
• Journal of publication: Journal of natural products
• Year of publication: 2015
• Journal volume: 78
• Journal issue: 11
• Pages of publication: 2800 - 2807
• a: 6.7178 ± 0.0011 Å
• b: 17.015 ± 0.002 Å
• c: 34.5 ± 0.006 Å
• α: 90°
• β: 90.064 ± 0.006°
• γ: 90°
• Cell volume: 3943.5 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No