Information card for entry 1555988

Structure parameters

• Formula: C21 H28 O6
• Calculated formula: C21 H28 O6
• SMILES: O(C)C(=O)[C@@]1([C@@H]2[C@@H]3O[C@]4(O[C@]3(O)[C@@H]([C@@H]([C@]2(CCC1)C)C4)C)c1cocc1)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: 7.128 ± 0.0004 Å
• b: 13.9482 ± 0.0007 Å
• c: 9.3993 ± 0.0005 Å
• α: 90°
• β: 92.464 ± 0.002°
• γ: 90°
• Cell volume: 933.64 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0614
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No