Information card for entry 2219437

Structure parameters

• Chemical name: 3-(2-Chloro-6-fluorophenyl)-1-(2-thienyl)prop-2-en-1-one
• Formula: C13 H8 Cl F O S
• Calculated formula: C13 H8 Cl F O S
• SMILES: O=C(c1cccs1)/C=C/c1c(F)cccc1Cl
• Title of publication: 3-(2-Chloro-6-fluorophenyl)-1-(2-thienyl)prop-2-en-1-one
• Authors of publication: Fun, Hoong-Kun; Chantrapromma, Suchada; Patil, P. S.; Dharmaprakash, S. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1720 - o1721
• a: 12.1137 ± 0.0003 Å
• b: 10.5012 ± 0.0003 Å
• c: 18.6689 ± 0.0005 Å
• α: 90°
• β: 107.882 ± 0.003°
• γ: 90°
• Cell volume: 2260.11 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1602
• Weighted residual factors for all reflections included in the refinement: 0.1711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes