Information card for entry 2205058

Structure parameters

• Chemical name: 4-Methyl-2-thioxo-2,3-dihydrothiazol-3-yl 4-methylphenyl carbonate
• Formula: C12 H11 N O3 S2
• Calculated formula: C12 H11 N O3 S2
• SMILES: S1C=C(N(OC(=O)Oc2ccc(cc2)C)C1=S)C
• Title of publication: 4-Methyl-2-thioxo-2,3-dihydrothiazol-3-yl 4-methylphenyl carbonate
• Authors of publication: Hartung, Jens; Schneiders, Nina; Bergsträsser, Uwe
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o421 - o422
• a: 7.173 ± 0.0014 Å
• b: 12.267 ± 0.003 Å
• c: 7.868 ± 0.0016 Å
• α: 90°
• β: 100.75 ± 0.03°
• γ: 90°
• Cell volume: 680.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0915
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes