Information card for entry 1565509

Structure parameters

• Formula: C20 H30 O4
• Calculated formula: C20 H30 O4
• SMILES: O1C(=O)C2=C(C[C@@H]1[C@@](O)(C)C=C)[C@]1(CCCC([C@@H]1C[C@H]2O)(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: 10.1013 ± 0.0004 Å
• b: 6.1553 ± 0.0002 Å
• c: 15.0094 ± 0.0005 Å
• α: 90°
• β: 98.483 ± 0.003°
• γ: 90°
• Cell volume: 923.02 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0567
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No