Information card for entry 2241136

Structure parameters

• Chemical name: (2<i>Z</i>)-2-{(5<i>Z</i>)-5-[3-Fluoro-2-(4-phenylpiperidin-1-yl)benzylidene]-4-oxo-3-(<i>p</i>-tolyl)-1,3-thiazolidin-2-ylidene}-<i>N</i>-(<i>p</i>-tolyl)ethanethioamide dimethyl sulfoxide monosolvate
• Formula: C39 H40 F N3 O2 S3
• Calculated formula: C39 H40 F N3 O2 S3
• SMILES: S1/C(=C\C(=S)Nc2ccc(cc2)C)N(c2ccc(cc2)C)C(=O)/C1=C/c1c(N2CCC(c3ccccc3)CC2)c(F)ccc1.S(=O)(C)C
• Title of publication: Crystal structure of (2<i>Z</i>)-2-{(5<i>Z</i>)-5-[3-fluoro-2-(4-phenylpiperidin-1-yl)benzylidene]-4-oxo-3-(<i>p</i>-tolyl)-1,3-thiazolidin-2-ylidene}-<i>N</i>-(<i>p</i>-tolyl)ethanethioamide dimethyl sulfoxide monosolvate
• Authors of publication: Khamidullina, Liliya; Obydennov, Konstantin; Slepukhin, Pavel; Morzherin, Yury
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: o745 - o746
• a: 9.8539 ± 0.0005 Å
• b: 9.8671 ± 0.0005 Å
• c: 18.1633 ± 0.0008 Å
• α: 90°
• β: 100.578 ± 0.005°
• γ: 90°
• Cell volume: 1736 ± 0.15 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes