Information card for entry 2213252

Structure parameters

• Common name: 1-(4-bromophenyl)-3-(3-methyl-2-thienyl)prop-2-en-1-one
• Chemical name: 1-(4-Bromophenyl)-3-(3-methyl-2-thienyl)prop-2-en-1-one
• Formula: C14 H11 Br O S
• Calculated formula: C14 H11 Br O S
• SMILES: Brc1ccc(C(=O)/C=C/c2sccc2C)cc1
• Title of publication: 1-(4-Bromophenyl)-3-(3-methyl-2-thienyl)prop-2-en-1-one
• Authors of publication: Hoong-Kun Fun; Suchada Chantrapromma; P. S. Patil; S. M. Dharmaprakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2724 - o2725
• a: 7.4329 ± 0.0003 Å
• b: 17.3541 ± 0.0007 Å
• c: 19.2551 ± 0.0008 Å
• α: 90.736 ± 0.002°
• β: 90.731 ± 0.002°
• γ: 93.942 ± 0.002°
• Cell volume: 2477.43 ± 0.17 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes