Information card for entry 1513354

Structure parameters

• Formula: C21 H21 Cl N8 O6
• Calculated formula: C21 H21 Cl N8 O6
• SMILES: Clc1ncc(cc1)CN1CCN2C1=C(N(=O)=O)[C@H]1N(Nc3c(N(=O)=O)cc(N(=O)=O)cc3)[C@@H]2CCC1.Clc1ncc(cc1)CN1CCN2C1=C(N(=O)=O)[C@@H]1N(Nc3c(N(=O)=O)cc(N(=O)=O)cc3)[C@H]2CCC1
• Title of publication: Design, Synthesis, Crystal Structures, and Insecticidal Activities of Eight-Membered Azabridge Neonicotinoid Analogues.
• Authors of publication: Xu, Renbo; Xia, Rui; Luo, Ming; Xu, Xiaoyong; Cheng, Jiagao; Shao, Xusheng; Li, Zhong
• Journal of publication: Journal of agricultural and food chemistry
• Year of publication: 2014
• Journal volume: 62
• Journal issue: 2
• Pages of publication: 381
• a: 12.1371 ± 0.0011 Å
• b: 16.7863 ± 0.0014 Å
• c: 10.8176 ± 0.0009 Å
• α: 90°
• β: 96.76 ± 0.002°
• γ: 90°
• Cell volume: 2188.6 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No