Information card for entry 2210264

Structure parameters

• Chemical name: (4-Bromophenyl)(5-dimethylamino-1,1-dioxo-2-phenyl-1,2-dihydro- 1λ^6^,2,4,6-thiatriazin-3-yl)methanone
• Formula: C17 H15 Br N4 O3 S
• Calculated formula: C17 H15 Br N4 O3 S
• SMILES: Brc1ccc(C(=O)C2=NC(=NS(=O)(=O)N2c2ccccc2)N(C)C)cc1
• Title of publication: (4-Bromophenyl)(5-dimethylamino-1,1-dioxo-2-phenyl-1,2-dihydro-1λ^6^,2,4,6-thiatriazin-3-yl)methanone
• Authors of publication: Duggan, Peter J.; Forsyth, Craig M.; Liepa, Andris J.; Tranberg, C. Elisabet; Warden, Andrew C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3794 - o3796
• a: 23.4478 ± 0.0003 Å
• b: 10.0971 ± 0.0002 Å
• c: 15.2847 ± 0.0002 Å
• α: 90°
• β: 101.518 ± 0.001°
• γ: 90°
• Cell volume: 3545.85 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes