Information card for entry 2228629

Structure parameters

• Chemical name: 3-(6-Bromo-4-oxo-4<i>H</i>-chromen-3-yl)-3,4-dihydro-2<i>H</i>-1,2,4- benzothiadiazine-1,1-dione
• Formula: C16 H11 Br N2 O4 S
• Calculated formula: C16 H11 Br N2 O4 S
• SMILES: S1(=O)(=O)NC(Nc2ccccc12)c1c(=O)c2cc(Br)ccc2oc1
• Title of publication: 3-(6-Bromo-4-oxo-4<i>H</i>-chromen-3-yl)-3,4-dihydro-2<i>H</i>-1,2,4-benzothiadiazine-1,1-dione
• Authors of publication: al-Rashida, Mariya; Nagra, Saeed Ahmad; Khan, Islam Ullah; Kostakis, George; Abbas, Ghulam
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3081 - o3082
• a: 7.0778 ± 0.0004 Å
• b: 8.607 ± 0.0006 Å
• c: 25.629 ± 0.0016 Å
• α: 90°
• β: 94.607 ± 0.003°
• γ: 90°
• Cell volume: 1556.24 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1247
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes