Information card for entry 2014459

Structure parameters

• Chemical name: 2-Acetamido-4-p-tolyl-1,3-thiazole
• Formula: C12 H12 N2 O S
• Calculated formula: C12 H12 N2 O S
• SMILES: s1c(nc(c1)c1ccc(cc1)C)NC(=O)C
• Title of publication: 2-Acetamido-4-<i>p</i>-tolyl-1,3-thiazole and 2-amino-4-<i>p</i>-tolyl-1,3-thiazolium chloride dihydrate
• Authors of publication: Lynch, Daniel E.; McClenaghan, Ian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o815 - o817
• a: 3.9541 ± 0.0005 Å
• b: 37.484 ± 0.005 Å
• c: 7.7173 ± 0.0009 Å
• α: 90°
• β: 99.338 ± 0.002°
• γ: 90°
• Cell volume: 1128.7 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.6894 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes