Information card for entry 2210773

Structure parameters

• Chemical name: 2-(2-Bromo-5-methoxyphenyl)-6-phenyl-1,3-thiazolo[3,2-b][1,2,4]triazole
• Formula: C17 H12 Br N3 O S
• Calculated formula: C17 H12 Br N3 O S
• SMILES: Brc1c(c2nn3c(csc3n2)c2ccccc2)cc(cc1)OC
• Title of publication: 2-(2-Bromo-5-methoxyphenyl)-6-phenyl-1,3-thiazolo[3,2-<i>b</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: 10
• Pages of publication: o4444 - o4445
• a: 14.9271 ± 0.0013 Å
• b: 10.9247 ± 0.0013 Å
• c: 18.8582 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3075.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes