Information card for entry 2211850

Structure parameters

• Chemical name: (2E)-1-(2,4-Dichlorophenyl)-3-[4-(methylsulfanyl)phenyl]prop-2-en-1-one
• Formula: C16 H12 Cl2 O S
• Calculated formula: C16 H12 Cl2 O S
• SMILES: Clc1c(ccc(Cl)c1)C(=O)/C=C/c1ccc(SC)cc1
• Title of publication: (2<i>E</i>)-1-(2,4-Dichlorophenyl)-3-[4-(methylsulfanyl)phenyl]prop-2-en-1-one
• Authors of publication: Ray J. Butcher; Yathirajan, H. S.; Narayana, B.; Mithun, A.; Sarojini, B. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o30 - o32
• a: 12.957 ± 0.003 Å
• b: 3.892 ± 0.0008 Å
• c: 14.135 ± 0.003 Å
• α: 90°
• β: 97.736 ± 0.002°
• γ: 90°
• Cell volume: 706.3 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes