Information card for entry 2207772

Structure parameters

• Chemical name: (E)-4-(4-Chlorophenyl)-N-(5-methyl-1,3-benzodioxol-5-ylmethylene)- 5-(1H-1,2,4-triazol-1-yl)-1,3-thiazol-2-amine
• Formula: C19 H12 Cl N5 O2 S
• Calculated formula: C19 H12 Cl N5 O2 S
• SMILES: s1c(n2ncnc2)c(nc1/N=C/c1cc2OCOc2cc1)c1ccc(Cl)cc1
• Title of publication: (<i>E</i>)-4-(4-Chlorophenyl)-<i>N</i>-(5-methyl-1,3-benzodioxol-5-ylmethylene)-5-(1<i>H</i>-1,2,4-triazol-1-yl)-1,3-thiazol-2-amine
• Authors of publication: Shao, Ling; Zhang, Qing; Zhou, Xin; Fang, Jian-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o334 - o335
• a: 7.826 ± 0.0019 Å
• b: 8.929 ± 0.002 Å
• c: 14.221 ± 0.003 Å
• α: 94.871 ± 0.004°
• β: 92.332 ± 0.004°
• γ: 114.17 ± 0.004°
• Cell volume: 900.2 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0684
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No