Information card for entry 2237754

Structure parameters

• Chemical name: (2<i>E</i>)-1-(5-Bromothiophen-2-yl)-3-(4-chlorophenyl)prop-2-en-1-one
• Formula: C13 H8 Br Cl O S
• Calculated formula: C13 H8 Br Cl O S
• SMILES: Clc1ccc(cc1)/C=C/C(=O)c1ccc(s1)Br
• Title of publication: (2<i>E</i>)-1-(5-Bromothiophen-2-yl)-3-(4-chlorophenyl)prop-2-en-1-one
• Authors of publication: Kavitha, H. D.; Roopashree, K. R.; Vepuri, Suresh B.; Devarajegowda, H. C.; Devaru, Venkatesh B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o859
• a: 15.235 ± 0.003 Å
• b: 13.959 ± 0.003 Å
• c: 5.9153 ± 0.0011 Å
• α: 90°
• β: 93.259 ± 0.003°
• γ: 90°
• Cell volume: 1255.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0385
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes