Information card for entry 1555986

Structure parameters

• Formula: C21 H28 O6
• Calculated formula: C21 H28 O6
• SMILES: O(C)C(=O)[C@@]1([C@H]2[C@@]([C@@H](CC(=O)c3ccoc3)[C@](C)(C=O)[C@@H]2O)(CCC1)C)C
• Title of publication: Hypophyllins A-D, Labdane-Type Diterpenoids with Vasorelaxant Activity from Hypoestes phyllostachya "Rosea".
• Authors of publication: Wu, Xing-De; Luo, Dan; Tu, Wen-Chao; Deng, Zhen-Tao; Chen, Xue-Jiao; Su, Jia; Ji, Xu; Zhao, Qin-Shi
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 24
• Pages of publication: 6484 - 6487
• a: 9.478 ± 0.0014 Å
• b: 9.5117 ± 0.0013 Å
• c: 21.743 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1960.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0318
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No