Information card for entry 1556568

Structure parameters

• Formula: C20 H34 O6
• Calculated formula: C20 H34 O6
• SMILES: O[C@]12[C@H](O)C[C@]34[C@H]([C@@](O)(C)[C@H]1C[C@H](O)C2(C)C)CC[C@@](O)([C@@](O)(C)C4)C3
• Title of publication: Antinociceptive Grayanane Diterpenoids from the Leaves of <i>Pieris japonica</i>.
• Authors of publication: Zheng, Guijuan; Zhou, Junfei; Huang, Lang; Zhang, Hao; Sun, Na; Zhang, Hanqi; Jin, Pengfei; Yue, Mingbo; Meng, Lingkui; Yao, Guangmin
• Journal of publication: Journal of natural products
• Year of publication: 2019
• Journal volume: 82
• Journal issue: 12
• Pages of publication: 3330 - 3339
• a: 12.7615 ± 0.0001 Å
• b: 23.2559 ± 0.0002 Å
• c: 12.8688 ± 0.0001 Å
• α: 90°
• β: 90.966 ± 0.001°
• γ: 90°
• Cell volume: 3818.66 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0336
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No