Information card for entry 1545040

Structure parameters

• Chemical name: (<i>Z</i>)-1,4-Bis(2-chlorophenyl)-2-(methylsulfanyl)but-2-ene-1,4-dione
• Formula: C17 H12 Cl2 O2 S
• Calculated formula: C17 H12 Cl2 O2 S
• SMILES: Clc1c(C(=O)/C=C(\SC)C(=O)c2ccccc2Cl)cccc1
• Title of publication: (<i>Z</i>)-1,4-Bis(2-chlorophenyl)-2-(methylsulfanyl)but-2-ene-1,4-dione
• Authors of publication: Ravi, A. J.; Vinayaka, A. C.; Roopashree, K. R.; Sadashiva, M. P.; Devarajegowda., H. C.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 1
• Pages of publication: x162047
• a: 19.3473 ± 0.0008 Å
• b: 9.9623 ± 0.0004 Å
• c: 18.5845 ± 0.0007 Å
• α: 90°
• β: 116.194 ± 0.002°
• γ: 90°
• Cell volume: 3214.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes