Information card for entry 2202616

Structure parameters

• Chemical name: 3-isopropylamino-7-nitro-1,4,2-benzothiadiazine 1,1-dioxide
• Formula: C10 H11 N3 O4 S2
• Calculated formula: C10 H11 N3 O4 S2
• SMILES: S1(=O)(=O)N=C(Sc2ccc(cc12)N(=O)=O)NC(C)C
• Title of publication: 3-Isopropylamino-7-nitro-1,4,2-benzodithiazine 1,1-dioxide
• Authors of publication: Dupont, Léon; Somers, Fabian; De Tullio, Pascal; Pirotte, Bernard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o1509 - o1511
• a: 7.4143 ± 0.0007 Å
• b: 21.461 ± 0.004 Å
• c: 8.3958 ± 0.0011 Å
• α: 90°
• β: 101.84 ± 0.012°
• γ: 90°
• Cell volume: 1307.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0593
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes