Information card for entry 2219464

Structure parameters

• Chemical name: (<i>E</i>)-3-(2,4-Dichlorophenyl)-1-(2-thienyl)prop-2-en-1-one
• Formula: C13 H8 Cl2 O S
• Calculated formula: C13 H8 Cl2 O S
• SMILES: Clc1c(/C=C/C(=O)c2sccc2)ccc(Cl)c1
• Title of publication: (<i>E</i>)-3-(2,4-Dichlorophenyl)-1-(2-thienyl)prop-2-en-1-one
• Authors of publication: Fun, Hoong-Kun; Patil, P. S.; Dharmaprakash, S. M.; Chantrapromma, Suchada; Razak, Ibrahim Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1814 - o1815
• a: 9.5701 ± 0.0004 Å
• b: 13.9544 ± 0.0006 Å
• c: 10.4748 ± 0.0004 Å
• α: 90°
• β: 118.735 ± 0.003°
• γ: 90°
• Cell volume: 1226.59 ± 0.09 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: 0.0349
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes