Information card for entry 2227816

Structure parameters

• Chemical name: (2<i>E</i>)-1-(3-Bromophenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
• Formula: C17 H14 Br N O5
• Calculated formula: C17 H14 Br N O5
• SMILES: Brc1cc(ccc1)C(=O)/C=C/c1c(N(=O)=O)cc(OC)c(OC)c1
• Title of publication: (2<i>E</i>)-1-(3-Bromophenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
• Authors of publication: Jasinski, Jerry P.; Butcher, Ray J.; Chidan Kumar, C. S.; Yathirajan, H. S.; Mayekar, A. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2936 - o2937
• a: 6.8547 ± 0.0002 Å
• b: 8.3205 ± 0.0002 Å
• c: 27.1509 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1548.54 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0327
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes