Information card for entry 2311278

Structure parameters

• Chemical name: 1,7,8,9-Tetrachloro-4-(2-fluorobenzyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione
• Formula: C17 H12 Cl4 F N O4
• Calculated formula: C17 H12 Cl4 F N O4
• SMILES: Cl[C@]12[C@@H]3C(=O)N(C(=O)[C@@H]3[C@](Cl)(C(=C1Cl)Cl)C2(OC)OC)c1c(F)cccc1
• Title of publication: Crystal structure of 1,7,8,9-tetra-chloro-4-(2-fluoro-benz-yl)-10,10-dimeth-oxy-4-aza-tri-cyclo-[5.2.1.0(2,6)]dec-8-ene-3,5-dione.
• Authors of publication: Zhong, Jia-Liang; Hou, Jia-Wei; Liu, Li-Hong; Liu, He
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 1
• Pages of publication: o32
• a: 9.965 ± 0.002 Å
• b: 10.982 ± 0.002 Å
• c: 16.926 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1852.3 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0679
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No