Information card for entry 1502656

Structure parameters

• Formula: C15 H17 Cl N4 O3
• Calculated formula: C15 H17 Cl N4 O3
• SMILES: Clc1ncc(CN2[C@H]3N([C@@H]4O[C@H]([C@@H]3N(=O)=O)CCC4)CC2)cc1.Clc1ncc(CN2[C@@H]3N([C@H]4O[C@@H]([C@H]3N(=O)=O)CCC4)CC2)cc1
• Title of publication: Divalent and oxabridged neonicotinoids constructed by dialdehydes and nitromethylene analogues of imidacloprid: design, synthesis, crystal structure, and insecticidal activities.
• Authors of publication: Shao, Xusheng; Fu, Hua; Xu, Xiaoyong; Xu, Xinglei; Liu, Zewen; Li, Zhong; Qian, Xuhong
• Journal of publication: Journal of agricultural and food chemistry
• Year of publication: 2010
• Journal volume: 58
• Journal issue: 5
• Pages of publication: 2696 - 2702
• a: 8.1431 ± 0.0008 Å
• b: 17.6252 ± 0.0018 Å
• c: 10.9792 ± 0.0011 Å
• α: 90°
• β: 108.142 ± 0.002°
• γ: 90°
• Cell volume: 1497.4 ± 0.3 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: 0.0614
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No