Information card for entry 2213077

Structure parameters

• Chemical name: 2,3-Dibromo-1-(2,4-dichlorophenyl)-3-(4,5-dimethoxy-2-nitrophenyl)propan-1-one
• Formula: C17 H13 Br2 Cl2 N O5
• Calculated formula: C17 H13 Br2 Cl2 N O5
• SMILES: Br[C@@H]([C@@H](Br)C(=O)c1c(Cl)cc(Cl)cc1)c1c(N(=O)=O)cc(c(c1)OC)OC.Br[C@H]([C@H](Br)C(=O)c1c(Cl)cc(Cl)cc1)c1c(N(=O)=O)cc(c(c1)OC)OC
• Title of publication: 2,3-Dibromo-1-(2,4-dichlorophenyl)-3-(4,5-dimethoxy-2-nitrophenyl)propan-1-one
• Authors of publication: Yathirajan, H. S.; Mayekar, Anil N.; Narayana, B.; Sarojini, B. K.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2196 - o2197
• a: 13.7847 ± 0.0004 Å
• b: 18.774 ± 0.0005 Å
• c: 29.8756 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7731.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes