Information card for entry 4033331

Structure parameters

• Formula: C20 H32 O4
• Calculated formula: C20 H32 O4
• SMILES: O1[C@H]2C=C(CCC=C(CC[C@@H](O)[C@@]1(CC[C@@H]2C(C)C)C)C(=O)O)C
• Title of publication: Quorumolides A-C, Three Cembranoids from Euphorbia antiquorum.
• Authors of publication: Qi, Wei-Yan; Zhao, Jin-Xin; Wei, Wen-Jun; Gao, Kun; Yue, Jian-Min
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 2
• Pages of publication: 1041 - 1045
• a: 9.2188 ± 0.0001 Å
• b: 10.6982 ± 0.0002 Å
• c: 19.9113 ± 0.0003 Å
• α: 90°
• β: 101.668 ± 0.001°
• γ: 90°
• Cell volume: 1923.16 ± 0.05 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 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: 0.0407
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No