Information card for entry 7220029

Structure parameters

• Formula: C33 H34 Cl N O8
• Calculated formula: C33 H34 Cl N O8
• SMILES: Clc1c(C(=O)O/N=C2/[C@@]3([C@@H]([C@@]4([C@@H](C2)C(OC(=O)C=C4)(C)C)C)CC[C@@]2([C@]43O[C@@H]4C(=O)O[C@H]2c2cocc2)C)C)cccc1
• Title of publication: Synthesis and quantitative structure-activity relationship (QSAR) study of C7-oxime ester derivatives of obacunone as insecticidal agents
• Authors of publication: Yu, Xiang; Shi, Danfeng; Zhi, Xiaoyan; Li, Qin; Yao, Xiaojun; xu, hui
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 10.1917 ± 0.0006 Å
• b: 13.1711 ± 0.0008 Å
• c: 21.6852 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2910.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0859
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No