Information card for entry 2215745

Structure parameters

• Chemical name: (2E)-1-(2-Thienyl)-3-(2,3,5-trichlorophenyl)prop-2-en-1-one
• Formula: C13 H7 Cl3 O S
• Calculated formula: C13 H7 Cl3 O S
• SMILES: Clc1c(/C=C/C(=O)c2sccc2)cc(Cl)cc1Cl
• Title of publication: (2<i>E</i>)-1-(2-Thienyl)-3-(2,3,5-trichlorophenyl)prop-2-en-1-one
• Authors of publication: Narayana, B.; Mustafa, K.; Sarojini, B. K.; Yathirajan, H. S.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4422 - o4423
• a: 16.7102 ± 0.0011 Å
• b: 7.513 ± 0.0004 Å
• c: 10.8805 ± 0.0008 Å
• α: 90°
• β: 104.395 ± 0.005°
• γ: 90°
• Cell volume: 1323.09 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0381
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes