Information card for entry 8101863

Structure parameters

• Chemical name: 7-chloro-3-isopropoxy-4H-1,2,4-benzothiadiazine 1,1-dioxide monohydrate
• Formula: C10 H13 Cl N2 O4 S
• Calculated formula: C10 H13 Cl N2 O4 S
• Title of publication: Crystal structure of 7-chloro-3-isopropoxy-4H-1,2,4-benzothiadiazine 1,1-dioxide monohydrate, C~10~H~11~ClN~2~O~3~S · H~2~O
• Authors of publication: Dupont, L.; Boverie, S.; Pirotte, B.; de Tullio, P.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 4
• Pages of publication: 565 - 566
• a: 16.6352 ± 0.0006 Å
• b: 6.8145 ± 0.0007 Å
• c: 12.2805 ± 0.0006 Å
• α: 90°
• β: 107.921 ± 0.003°
• γ: 90°
• Cell volume: 1324.58 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No