Information card for entry 2219074

Structure parameters

• Chemical name: (E)-3-(4-Chlorophenyl)-1-(2-thienyl)prop-2-en-1-one
• Formula: C13 H9 Cl O S
• Calculated formula: C13 H9 Cl O S
• SMILES: s1c(ccc1)C(=O)/C=C/c1ccc(Cl)cc1
• Title of publication: (<i>E</i>)-3-(4-Chlorophenyl)-1-(2-thienyl)prop-2-en-1-one
• Authors of publication: Fun, Hoong-Kun; Jebas, Samuel Robinson; Patil, P. S.; Dharmaprakash, S. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1592 - o1593
• a: 5.7023 ± 0.0003 Å
• b: 13.3576 ± 0.0008 Å
• c: 14.7017 ± 0.001 Å
• α: 90°
• β: 96.735 ± 0.004°
• γ: 90°
• Cell volume: 1112.09 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0826
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.189
• Weighted residual factors for all reflections included in the refinement: 0.1986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes