Information card for entry 2211109

Structure parameters

• Chemical name: 3-(2-Bromo-5-methoxyphenyl)-5-methyl-1-(4-phenyl-1,3-thiazol-2-yl)- 1H-1,2,4-triazole
• Formula: C19 H15 Br N4 O S
• Calculated formula: C19 H15 Br N4 O S
• SMILES: Brc1c(c2nn(c3scc(n3)c3ccccc3)c(n2)C)cc(OC)cc1
• Title of publication: 3-(2-Bromo-5-methoxyphenyl)-5-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-1<i>H</i>-1,2,4-triazole
• Authors of publication: Yathirajan, H. S.; Vijaya Raj, K. K.; Narayana, B.; Sarojini, B. K.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5013 - o5014
• a: 11.9585 ± 0.0007 Å
• b: 5.0552 ± 0.0003 Å
• c: 29.0105 ± 0.0015 Å
• α: 90°
• β: 90.863 ± 0.005°
• γ: 90°
• Cell volume: 1753.56 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0412
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes