Information card for entry 1556571

Structure parameters

• Formula: C23 H38 O8
• Calculated formula: C23 H38 O8
• SMILES: [C@@H]12[C@H]([C@@H](C([C@]1([C@@H](C[C@]13[C@H](C2=C)CC[C@H]([C@H]1OC(=O)CC)[C@](C3)(C)O)O)O)(C)C)O)O.O
• 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: 6.5625 ± 0.0002 Å
• b: 17.9101 ± 0.0005 Å
• c: 9.5523 ± 0.0003 Å
• α: 90°
• β: 100.924 ± 0.001°
• γ: 90°
• Cell volume: 1102.39 ± 0.06 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0268
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No