Information card for entry 2211098

Structure parameters

• Chemical name: (2E)-1-(4-Chlorophenyl)-3-[4-(methylsulfanyl)phenyl]prop-2-en-1-one
• Formula: C16 H13 Cl O S
• Calculated formula: C16 H13 Cl O S
• SMILES: c1cc(ccc1C(=O)/C=C/c1ccc(cc1)SC)Cl
• Title of publication: (2<i>E</i>)-1-(4-Chlorophenyl)-3-[4-(methylsulfanyl)phenyl]prop-2-en-1-one
• Authors of publication: Harrison, William T. A.; Yathirajan, H. S.; Narayana, B.; Mithun, A.; Sarojini, B. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5290 - o5292
• a: 33.371 ± 0.002 Å
• b: 6.9767 ± 0.0005 Å
• c: 5.8228 ± 0.0003 Å
• α: 90°
• β: 90.376 ± 0.004°
• γ: 90°
• Cell volume: 1355.63 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes