Information card for entry 1565513

Structure parameters

• Formula: C20 H30 O4
• Calculated formula: C20 H30 O4
• SMILES: O=C1O[C@H]([C@@](O)(C)C=C)CC2=C1[C@H](O)C[C@@H]1[C@@]2(CCCC1(C)C)C
• Title of publication: Sublyratins A-O, Labdane-Type Diterpenoids from <i>Croton sublyratus</i>.
• Authors of publication: Qi, Jing-Jing; Zhou, Jun-Su; Zhang, Yan; Fan, Yao-Yue; Zhou, Bin; Liu, Hong-Chun; Zhao, Jin-Xin; Yue, Jian-Min
• Journal of publication: Journal of natural products
• Year of publication: 2021
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 2971 - 2980
• a: 6.0177 ± 0.0003 Å
• b: 12.9026 ± 0.0006 Å
• c: 13.0816 ± 0.0006 Å
• α: 117.122 ± 0.001°
• β: 90.99 ± 0.002°
• γ: 92.129 ± 0.001°
• Cell volume: 902.73 ± 0.07 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No