Information card for entry 1513801

Structure parameters

• Formula: C21 H22 Cl N5 O2
• Calculated formula: C21 H22 Cl N5 O2
• SMILES: Clc1ncc(CN2C3N([C@@H]4N([C@@H](CCC4)C=3N(=O)=O)c3ccccc3)CC2)cc1
• 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: 9.6767 ± 0.0007 Å
• b: 13.3568 ± 0.001 Å
• c: 14.8222 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1915.8 ± 0.2 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: 0.0367
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No