Information card for entry 2241321

Structure parameters

• Chemical name: (2<i>E</i>)-1-(5-Bromothiophen-2-yl)-3-(2-chlorophenyl)prop-2-en-1-one
• Formula: C13 H8 Br Cl O S
• Calculated formula: C13 H8 Br Cl O S
• SMILES: Brc1sc(cc1)C(=O)/C=C/c1c(Cl)cccc1
• Title of publication: Crystal structure of (2<i>E</i>)-1-(5-bromothiophen-2-yl)-3-(2-chlorophenyl)prop-2-en-1-one
• Authors of publication: Anitha, B. R.; Vinduvahini, M.; Ravi, A. J.; Devarajegowda, H. C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o930
• a: 3.9247 ± 0.0019 Å
• b: 11.549 ± 0.006 Å
• c: 28.111 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1274.2 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c 21 b
• Hall space group symbol: P -2bc -2c
• Residual factor for all reflections: 0.098
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes