Information card for entry 2012574

Structure parameters

• Chemical name: 4-(2-chloro-4,5-dimethoxyphenyl)-2-methyl-1,3-thiazole
• Formula: C12 H12 Cl N O2 S
• Calculated formula: C12 H12 Cl N O2 S
• SMILES: s1c(nc(c1)c1c(Cl)cc(c(c1)OC)OC)C
• Title of publication: Flat <i>versus</i> twisted rotamers of 2,4-disubstituted thiazoles: the effect of intermolecular hydrogen bonds
• Authors of publication: Bernès, Sylvain; Berros, Martha I.; Rodríguez de Barbarín, Cecilia; Sánchez-Viesca, Francisco
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o151 - o153
• a: 7.3379 ± 0.0009 Å
• b: 19.242 ± 0.002 Å
• c: 8.7798 ± 0.0008 Å
• α: 90°
• β: 93.738 ± 0.009°
• γ: 90°
• Cell volume: 1237 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.056
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes