Information card for entry 2213563

Structure parameters

• Chemical name: 5-(4-Chlorophenyl)-3-hydroxy-4-methylthiazole-2(3H)-thione:
• Formula: C10 H8 Cl N O S2
• Calculated formula: C10 H8 Cl N O S2
• SMILES: C1(=S)N(C(=C(c2ccc(cc2)Cl)S1)C)O
• Title of publication: 5-(4-Chlorophenyl)-3-hydroxy-4-methylthiazole-2(3<i>H</i>)-thione: an instance of bifurcated hydrogen bonding
• Authors of publication: Hartung, Jens; Gross, Andreas; Bergsträsser, Uwe
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2743 - o2745
• a: 9.843 ± 0.002 Å
• b: 14.707 ± 0.003 Å
• c: 15.312 ± 0.003 Å
• α: 90°
• β: 92.34 ± 0.03°
• γ: 90°
• Cell volume: 2214.7 ± 0.8 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 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: 0.0353
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes