Information card for entry 2008681

Structure parameters

• Chemical name: 7-Iodo-3-isopropylamino-4H-1,2,4-benzothiadiazine 1,1-dioxide
• Formula: C10 H12 I N3 O2 S
• Calculated formula: C10 H12 I N3 O2 S
• SMILES: Ic1ccc2NC(=NS(=O)(=O)c2c1)NC(C)C
• Title of publication: 7-Iodo-3-isopropylamino-4<i>H</i>-1,2,4-benzothiadiazine 1,1-dioxide
• Authors of publication: Dupont, Léon; Pirotte, Bernard; de Tullio, Pascal
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 7
• Pages of publication: 1152 - 1154
• a: 6.6557 ± 0.0008 Å
• b: 20.988 ± 0.003 Å
• c: 9.5188 ± 0.0015 Å
• α: 90°
• β: 95.473 ± 0.014°
• γ: 90°
• Cell volume: 1323.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0864
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes