Information card for entry 2312322

Structure parameters

• Chemical name: 5-[(Dimethylamino)methylidene]-4-{[4-(trifluoromethyl)phenyl]amino}-1,3-thiazol-2(5<i>H</i>)-one
• Formula: C13 H12 F3 N3 O S
• Calculated formula: C13 H11.112 F3 N3 O S
• Title of publication: Proton tautomerism and stereoisomerism in 5-[(dimethylamino)methylidene]-4-[3/4-(trifluoromethylphenyl)amino]-1,3-thiazol-2(5H)-ones: synthesis, crystal structure and spectroscopic studies.
• Authors of publication: Pyrih, Andrii; Łapiński, Andrzej; Zięba, Sylwia; Mizera, Adam; Lesyk, Roman; Gzella, Andrzej K.; Jaskolski, Mariusz
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 11
• a: 6.1727 ± 0.0002 Å
• b: 27.9473 ± 0.0011 Å
• c: 7.6297 ± 0.0003 Å
• α: 90°
• β: 90.123 ± 0.004°
• γ: 90°
• Cell volume: 1316.2 ± 0.08 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes