Information card for entry 2312321

Structure parameters

• Chemical name: 5-[(Dimethylamino)methylidene]-4-{[3-(trifluoromethyl)phenyl]amino}-1,3-thiazol-2(5<i>H</i>)-one
• Formula: C13 H12 F3 N3 O S
• Calculated formula: C13 H12 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: 7.2418 ± 0.0004 Å
• b: 28.0107 ± 0.0009 Å
• c: 7.3569 ± 0.0004 Å
• α: 90°
• β: 116.29 ± 0.007°
• γ: 90°
• Cell volume: 1337.97 ± 0.14 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: 0.0792
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.18
• Weighted residual factors for all reflections included in the refinement: 0.1855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes