Information card for entry 2232545

Structure parameters

• Chemical name: <i>N</i>-(4,6-Dimethylpyrimidin-2-yl)-1,3-benzothiazol-2-amine
• Formula: C13 H12 N4 S
• Calculated formula: C13 H12 N4 S
• SMILES: s1c2ccccc2nc1Nc1nc(C)cc(n1)C
• Title of publication: <i>N</i>-(4,6-Dimethylpyrimidin-2-yl)-1,3-benzothiazol-2-amine
• Authors of publication: Mohamed, Shaaban K.; Horton, Peter N.; El-Remaily, Mahmoud A. A.; Abdel-Ghany, Hussam; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3131
• a: 6.7608 ± 0.0002 Å
• b: 8.5154 ± 0.0002 Å
• c: 20.6503 ± 0.0009 Å
• α: 90°
• β: 97.237 ± 0.002°
• γ: 90°
• Cell volume: 1179.39 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0661
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes