Information card for entry 2226746

Structure parameters

• Chemical name: (2<i>E</i>)-1-(2-Bromophenyl)-3-(4-chlorophenyl)prop-2-en-1-one
• Formula: C15 H10 Br Cl O
• Calculated formula: C15 H10 Br Cl O
• SMILES: Brc1c(cccc1)C(=O)/C=C/c1ccc(Cl)cc1
• Title of publication: (2<i>E</i>)-1-(2-Bromophenyl)-3-(4-chlorophenyl)prop-2-en-1-one
• Authors of publication: Jasinski, Jerry P.; Butcher, Ray J.; Veena, K.; Narayana, B.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1638
• a: 5.7317 ± 0.0006 Å
• b: 9.392 ± 0.0007 Å
• c: 23.6517 ± 0.0018 Å
• α: 90°
• β: 91.231 ± 0.008°
• γ: 90°
• Cell volume: 1272.93 ± 0.19 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.0504
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes