Information card for entry 2012573

Structure parameters

• Chemical name: 2-amino-4-(2-chloro-4,5-dimethoxyphenyl)-1,3-thiazole
• Formula: C11 H11 Cl N2 O2 S
• Calculated formula: C11 H11 Cl N2 O2 S
• SMILES: s1c(nc(c1)c1c(Cl)cc(c(c1)OC)OC)N
• 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: 7.2398 ± 0.0011 Å
• b: 8.6611 ± 0.0012 Å
• c: 11.0585 ± 0.0018 Å
• α: 107.84 ± 0.012°
• β: 106.719 ± 0.013°
• γ: 97.729 ± 0.011°
• Cell volume: 613.04 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes