Information card for entry 1544819

Structure parameters

• Chemical name: (2<i>E</i>)-3-Anilino-1-(2-chlorophenyl)-3-(methylsulfanyl)prop-2-en-1-one
• Formula: C16 H14 Cl N O S
• Calculated formula: C16 H14 Cl N O S
• SMILES: S(C(=C\C(=O)c1c(cccc1)Cl)\Nc1ccccc1)C
• Title of publication: (2<i>E</i>)-3-Anilino-1-(2-chlorophenyl)-3-(methylsulfanyl)prop-2-en-1-one
• Authors of publication: Ravi, A. J.; Vinayaka, A. C.; Kumar, Shamantha; Sadashiva, M. P.; Devarajegowda, H. C.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 12
• Pages of publication: x161994
• a: 15.9745 ± 0.0006 Å
• b: 25.7276 ± 0.001 Å
• c: 7.4153 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3047.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes