Information card for entry 1565510

Structure parameters

• Formula: C20 H30 O4
• Calculated formula: C20 H30 O4
• SMILES: O[C@]12C(=CC[C@H]3C(CCC[C@]13C)(C)C)C(=O)O[C@H]([C@](O)(C=C)C)C2
• 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: 11.9469 ± 0.0004 Å
• b: 12.1093 ± 0.0005 Å
• c: 12.7326 ± 0.0003 Å
• α: 90°
• β: 101.625 ± 0.002°
• γ: 90°
• Cell volume: 1804.22 ± 0.11 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.0432
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No