Information card for entry 2312108

Structure parameters

• Chemical name: 5-dimethylaminomethylidene-4-(2-hydroxyphenyl)amino-1,3-thiazol-2(5H)-one
• Formula: C12 H13 N3 O2 S
• Calculated formula: C12 H13 N3 O2 S
• Title of publication: Proton tautomerism in 5-dimethylaminomethylidene-4-(o-,m-,p-hydroxyphenyl)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; Jaskolski, Mariusz; Gzella, Andrzej K.
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 3
• Pages of publication: 220 - 232
• a: 46.689 ± 0.004 Å
• b: 12.2502 ± 0.0006 Å
• c: 8.2435 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4714.9 ± 0.5 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes