Information card for entry 8101828

Structure parameters

• Chemical name: 7-Chloro-3-isopropylsulfanyl-4H-1,2,4-benzothiadiazine 1,1-dioxide
• Formula: C10 H11 Cl N2 O2 S2
• Calculated formula: C10 H11 Cl N2 O2 S2
• SMILES: S1(=O)(=O)N=C(Nc2ccc(cc12)Cl)SC(C)C
• Title of publication: Crystal structure of 7-chloro-3-isopropylsulfanyl-4H-1,2,4-benzothiadiazine 1,1-dioxide, C~10~H~11~ClN~2~O~2~S~2~
• Authors of publication: L. Dupont; S. Boverie; P. de Tullio; B. Pirotte
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 3
• Pages of publication: 467 - 468
• a: 8.5908 ± 0.0005 Å
• b: 12.0056 ± 0.0008 Å
• c: 24.2133 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2497.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.0807
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1597
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No