Information card for entry 1502654

Structure parameters

• Formula: C31 H28 Cl4 N8 O4 S2
• Calculated formula: C30 H27 Cl4 N8 O4 S2.406
• SMILES: s1c([C@H]2N3C(N(CC3)Cc3cnc(Cl)cc3)=C(N(=O)=O)[C@@H]([C@@]2(N(=O)=O)C2N(CCN=2)Cc2cnc(Cl)cc2)c2sccc2)ccc1.ClCCl.s1c([C@@H]2N3C(N(CC3)Cc3cnc(Cl)cc3)=C(N(=O)=O)[C@H]([C@]2(N(=O)=O)C2N(CCN=2)Cc2cnc(Cl)cc2)c2sccc2)ccc1.ClCCl
• Title of publication: Synthesis, crystal structure, and insecticidal activities of highly congested hexahydroimidazo[1,2-a]pyridine derivatives: effect of conformation on activities.
• Authors of publication: Shao, Xusheng; Xu, Zhiping; Zhao, Xianfeng; Xu, Xiaoyong; Tao, Liming; 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: 2690 - 2695
• a: 14.4537 ± 0.001 Å
• b: 15.5982 ± 0.0011 Å
• c: 15.9569 ± 0.0012 Å
• α: 90°
• β: 106.962 ± 0.002°
• γ: 90°
• Cell volume: 3441 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1713
• Residual factor for significantly intense reflections: 0.114
• Weighted residual factors for significantly intense reflections: 0.2933
• Weighted residual factors for all reflections included in the refinement: 0.3321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No