Information card for entry 2200571

Structure parameters

• Chemical name: 7-chloro-2-methyl-3-methylamino-2H-1,2,4-benzothiadiazine 1,1-dioxide
• Formula: C9 H10 Cl N3 O2 S
• Calculated formula: C9 H10 Cl N3 O2 S
• SMILES: S1(=O)(=O)N(C(=Nc2ccc(cc12)Cl)NC)C
• Title of publication: 7-Chloro-2-methyl-3-methylamino-2<i>H</i>-1,2,4-benzothiadiazine 1,1-dioxide
• Authors of publication: Dupont, Léon; Somers, Fabian; Boverie, Stéphane; Pirotte, Bernard; Tinant, Bernard; de Tullio, Pascal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: o652 - o654
• a: 10.096 ± 0.001 Å
• b: 26.316 ± 0.002 Å
• c: 16.927 ± 0.002 Å
• α: 90°
• β: 90.07 ± 0.002°
• γ: 90°
• Cell volume: 4497.3 ± 0.8 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes