Information card for entry 2241769

Structure parameters

• Chemical name: (2<i>E</i>)-1-(5-Chlorothiophen-2-yl)-3-(2-methylphenyl)prop-2-en-1-one
• Formula: C14 H11 Cl O S
• Calculated formula: C14 H11 Cl O S
• SMILES: C(=O)(/C=C/c1c(cccc1)C)c1sc(cc1)Cl
• Title of publication: The crystal structures of two chalcones: (2<i>E</i>)-1-(5-chlorothiophen-2-yl)-3-(2-methylphenyl)prop-2-en-1-one and (2<i>E</i>)-1-(anthracen-9-yl)-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one
• Authors of publication: Girisha, Marisiddaiah; Yathirajan, Hemmige S.; Jasinski, Jerry P.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 8
• Pages of publication: 1153 - 1158
• a: 14.7179 ± 0.0007 Å
• b: 7.5783 ± 0.0004 Å
• c: 11.5451 ± 0.0005 Å
• α: 90°
• β: 102.999 ± 0.004°
• γ: 90°
• Cell volume: 1254.7 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0615
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0942
• 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