Information card for entry 1512126

Structure parameters

• Formula: C64 H96 Cl2 O31
• Calculated formula: C64 H92 Cl2 O31
• SMILES: ClC[C@@](O)([C@@]12OC(=O)C[C@H]2[C@](O)([C@H]2[C@@]3([C@@H](OC(=O)C)[C@](OC(=O)C)(C)[C@@H]([C@H]3OC(=O)C)CC2)[C@H](OC(=O)CC)[C@H]1OC(=O)C)C)C.O.O.OCC
• Title of publication: Neopierisoids A and B, Two New Chlorinated 3,4-seco-Grayanane Diterpenoids with Antifeedant Activity from Flowers of Pieris japonica
• Authors of publication: Li, Yan-Ping; Li, Xiao-Nian; Gao, Ling-Huan; Li, Hai-Zhou; Wu, Guo-Xing; Li, Rong-Tao
• Journal of publication: Journal of Agricultural and Food Chemistry
• Year of publication: 2013
• Journal volume: 61
• Journal issue: 30
• Pages of publication: 7219
• a: 13.1973 ± 0.0018 Å
• b: 10.9585 ± 0.0015 Å
• c: 24.226 ± 0.003 Å
• α: 90°
• β: 100.216 ± 0.002°
• γ: 90°
• Cell volume: 3448.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1628
• Weighted residual factors for all reflections included in the refinement: 0.1804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No