Information card for entry 2236549

Structure parameters

• Chemical name: 6-Bromo-1-methyl-4-[2-(4-nitrobenzylidene)hydrazin-1-ylidene]-2,2-dioxo-3,4-dihydro-1<i>H</i>-2λ^6^,1-benzothiazine
• Formula: C16 H13 Br N4 O4 S
• Calculated formula: C16 H13 Br N4 O4 S
• SMILES: c12ccc(cc1C(CS(=O)(=O)N2C)=NN=Cc1ccc(cc1)N(=O)=O)Br
• Title of publication: 6-Bromo-1-methyl-4-[2-(4-nitrobenzylidene)hydrazin-1-ylidene]-2,2-dioxo-3,4-dihydro-1<i>H</i>-2λ^6^,1-benzothiazine
• Authors of publication: Shafiq, Muhammad; Harrison, William T. A.; Khan, Islam Ullah
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2717
• a: 8.2772 ± 0.0004 Å
• b: 9.0572 ± 0.0004 Å
• c: 12.6868 ± 0.0006 Å
• α: 87.132 ± 0.004°
• β: 70.976 ± 0.003°
• γ: 75.098 ± 0.002°
• Cell volume: 868.32 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1013
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes