Information card for entry 2240311

Structure parameters

• Chemical name: 1,7,8,9-Tetrachloro-4-(3,5-dichlorobenzyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione
• Formula: C17 H11 Cl6 N O4
• Calculated formula: C17 H11 Cl6 N O4
• SMILES: Cl[C@]12[C@@H]3C(=O)N(C(=O)[C@@H]3[C@](Cl)(C(=C1Cl)Cl)C2(OC)OC)c1cc(Cl)cc(Cl)c1
• Title of publication: Crystal structure of 1,7,8,9-tetrachloro-4-(3,5-dichlorobenzyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione
• Authors of publication: Liu, He; Zhong, Jia-liang; Sun, Wen-xia; Gong, Yan-qing; Liu, Li-hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• Pages of publication: o14 - o15
• a: 8.9905 ± 0.0018 Å
• b: 11.351 ± 0.002 Å
• c: 11.482 ± 0.002 Å
• α: 119.52 ± 0.03°
• β: 94.51 ± 0.03°
• γ: 90.23 ± 0.03°
• Cell volume: 1015.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes