Information card for entry 2236413

Structure parameters

• Chemical name: 6-Bromo-4-[2-(4-fluorobenzylidene)hydrazin-1-ylidene]-1-methyl-3,4-dihydro-1<i>H</i>-2λ^6^,1-benzothiazine-2,2-dione
• Formula: C16 H13 Br F N3 O2 S
• Calculated formula: C16 H13 Br F N3 O2 S
• SMILES: c12ccc(cc1C(CS(=O)(=O)N2C)=NN=Cc1ccc(cc1)F)Br
• Title of publication: 6-Bromo-4-[2-(4-fluorobenzylidene)hydrazin-1-ylidene]-1-methyl-3,4-dihydro-1<i>H</i>-2λ^6^,1-benzothiazine-2,2-dione
• Authors of publication: Shafiq, Muhammad; Khan, Islam Ullah; Harrison, William T. A.; Hussain, Ajaz; Ashraf, Hina
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2851
• a: 7.8996 ± 0.0004 Å
• b: 9.007 ± 0.0004 Å
• c: 13.5057 ± 0.0007 Å
• α: 104.176 ± 0.003°
• β: 90.977 ± 0.003°
• γ: 113.466 ± 0.003°
• Cell volume: 847.52 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes