Information card for entry 8101782

Structure parameters

• Chemical name: 7-Chloro-3-isopropylamino-4H-1,2,4-benzothiadiazine 1,1-dioxide
• Formula: C10 H12 Cl N3 O2 S
• Calculated formula: C10 H12 Cl N3 O2 S
• SMILES: S1(=O)(=O)N=C(Nc2ccc(cc12)Cl)NC(C)C
• Title of publication: Crystal structure of 7-chloro-3-isopropylamino-4H-1,2,4-benzothiadiazine 1,1-dioxide, C~10~H~12~ClN~3~O~2~S
• Authors of publication: L. Dupont; B. Pirotte; P. de Tullio
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 3
• Pages of publication: 353 - 354
• a: 5.8984 ± 0.0012 Å
• b: 17.148 ± 0.003 Å
• c: 12.5058 ± 0.0019 Å
• α: 90°
• β: 94.411 ± 0.014°
• γ: 90°
• Cell volume: 1261.2 ± 0.4 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: 0.1015
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.809
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No