Information card for entry 2023184

Structure parameters

• Common name: Chlorothiazide
• Chemical name: 6-Chloro-1,1-dioxo-2<i>H</i>-1,2,4-benzothiazine-7-sulfonamide
• Formula: C7 H6 Cl N3 O4 S2
• Calculated formula: C7 H6 Cl N3 O4 S2
• Title of publication: A monoclinic polymorph of chloro-thia-zide.
• Authors of publication: Brydson, Rowan K. H.; Kennedy, Alan R.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 7
• Pages of publication: 806 - 810
• a: 4.8296 ± 0.0001 Å
• b: 6.2703 ± 0.0001 Å
• c: 16.9551 ± 0.0002 Å
• α: 90°
• β: 92.214 ± 0.001°
• γ: 90°
• Cell volume: 513.069 ± 0.015 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No