Information card for entry 1518258

Structure parameters

• Formula: C20 H20 Cl N5 O2
• Calculated formula: C20 H20 Cl N5 O2
• SMILES: Clc1ncc(cc1)CN1CCN2C1=C(N(=O)=O)[C@@H]1N([C@H]2CC1)c1ccccc1.Clc1ncc(cc1)CN1CCN2C1=C(N(=O)=O)[C@H]1N([C@@H]2CC1)c1ccccc1
• Title of publication: Seven-membered azabridged neonicotinoids: synthesis, crystal structure, insecticidal assay, and molecular docking studies.
• Authors of publication: Xu, Renbo; Luo, Ming; Xia, Rui; Meng, Xiaoqing; Xu, Xiaoyong; Xu, Zhiping; Cheng, Jiagao; Shao, Xusheng; Li, Houju; Li, Zhong
• Journal of publication: Journal of agricultural and food chemistry
• Year of publication: 2014
• Journal volume: 62
• Journal issue: 46
• Pages of publication: 11070 - 11079
• a: 7.9515 ± 0.0012 Å
• b: 9.9767 ± 0.0016 Å
• c: 23.502 ± 0.004 Å
• α: 90°
• β: 97.878 ± 0.003°
• γ: 90°
• Cell volume: 1846.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No