Information card for entry 1508819

Structure parameters

• Formula: C15 H19 Cl N4 O4
• Calculated formula: C15 H19 Cl N4 O4
• SMILES: Clc1ncc(CN2C3=C(N(=O)=O)[C@@H](OC)[C@](OC)(N3CC2)C)cc1.Clc1ncc(CN2C3=C(N(=O)=O)[C@H](OC)[C@@](OC)(N3CC2)C)cc1
• Title of publication: Pyrrole- and dihydropyrrole-fused neonicotinoids: design, synthesis, and insecticidal evaluation.
• Authors of publication: Ye, Zhenjun; Shi, Lina; Shao, Xusheng; Xu, Xiaoyong; Xu, Zhiping; Li, Zhong
• Journal of publication: Journal of agricultural and food chemistry
• Year of publication: 2013
• Journal volume: 61
• Journal issue: 2
• Pages of publication: 312 - 319
• a: 11.6146 ± 0.0008 Å
• b: 7.7855 ± 0.0005 Å
• c: 35.607 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3219.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No