Information card for entry 1545198

Structure parameters

• Formula: C21 H30 O5
• Calculated formula: C21 H30 O5
• SMILES: O=C(OC)[C@@]1(CCCC2=C1CC[C@H]([C@@]2(CCC1=CC(=O)O[C@H]1O)C)C)C
• Title of publication: Crassins A-H, Diterpenoids from the Roots of Croton crassifolius.
• Authors of publication: Yuan, Qing-Qing; Tang, Shuai; Song, Wei-Bin; Wang, Wen-Qiong; Huang, Min; Xuan, Li-Jiang
• Journal of publication: Journal of natural products
• Year of publication: 2017
• Journal volume: 80
• Journal issue: 2
• Pages of publication: 254 - 260
• a: 9.9833 ± 0.0005 Å
• b: 12.0569 ± 0.0008 Å
• c: 16.3459 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1967.5 ± 0.2 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: 0.0339
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.357
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No