Information card for entry 2210075

Structure parameters

• Chemical name: (2E)-1-(3-Bromo-2-thienyl)-3-(4-methoxyphenyl)prop-2-en-1-one
• Formula: C14 H11 Br O2 S
• Calculated formula: C14 H11 Br O2 S
• SMILES: c1cc(c(C(=O)/C=C/c2ccc(cc2)OC)s1)Br
• Title of publication: (2<i>E</i>)-1-(3-Bromo-2-thienyl)-3-(4-methoxyphenyl)prop-2-en-1-one
• Authors of publication: Harrison, William T. A.; Yathirajan, H. S.; Ashalatha, B. V.; Bindya, S.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4164 - o4165
• a: 4.0025 ± 0.0001 Å
• b: 10.7048 ± 0.0003 Å
• c: 14.6451 ± 0.0005 Å
• α: 90°
• β: 91.789 ± 0.002°
• γ: 90°
• Cell volume: 627.18 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections included in the refinement: 0.0556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes