Information card for entry 2213096

Structure parameters

• Common name: chlorothiazide DMSO solvate
• Chemical name: 6-chloro-4H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide dimethyl sulfoxide solvate
• Formula: C9 H12 Cl N3 O5 S3
• Calculated formula: C9 H12 Cl N3 O5 S3
• SMILES: Clc1c(S(=O)(=O)N)cc2S(=O)(=O)N=CNc2c1.S(=O)(C)C
• Title of publication: Chlorothiazide dimethyl sulfoxide solvate
• Authors of publication: Johnston, Andrea; Florence, Alastair J.; Fernandes, Philippe; Kennedy, Alan R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2423 - o2423
• a: 9.0965 ± 0.0003 Å
• b: 11.2081 ± 0.0004 Å
• c: 15.8916 ± 0.0005 Å
• α: 109.009 ± 0.002°
• β: 103.384 ± 0.002°
• γ: 96.246 ± 0.002°
• Cell volume: 1460.07 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes