Information card for entry 1555985

Structure parameters

• Formula: C22 H28 O8
• Calculated formula: C22 H28 O8
• SMILES: O(C(=O)[C@@]1([C@@H]2[C@](O)([C@H](C(=O)c3ccoc3)[C@@H](C(=O)C)[C@@]2(C)CCC1)C(=O)OC)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: 7.8152 ± 0.0009 Å
• b: 12.0816 ± 0.0013 Å
• c: 21.667 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2045.8 ± 0.4 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: 0.0563
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No