Information card for entry 1545197

Structure parameters

• Formula: C20 H20 O5
• Calculated formula: C20 H20 O5
• SMILES: O=C1C2=C3[C@@]4(O)[C@H](OC(=O)[C@@]4(C)C1)C[C@H]([C@@]3(C=C2c1cocc1)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: 8.7141 ± 0.0002 Å
• b: 9.0869 ± 0.0002 Å
• c: 20.7089 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1639.82 ± 0.06 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0396
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No