Information card for entry 4027376

Structure parameters

• Formula: C15 H20 O4
• Calculated formula: C15 H20 O4
• SMILES: O1[C@]23CC[C@@](O)([C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC[C@]13C)C
• Title of publication: Biomimetic Semisynthesis of Arglabin from Parthenolide
• Authors of publication: Jia-Dai Zhai; Dongmei Li; Jing Long; Hao-Liang Zhang; Jian-Ping Lin; Chuan-Jiang Qiu; Quan Zhang; Yue Chen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 7103 - 7107
• a: 6.1718 ± 0.0014 Å
• b: 13.887 ± 0.003 Å
• c: 15.127 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1296.5 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.0397
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No