Information card for entry 2209149

Structure parameters

• Common name: hydrochlrothiazide DMSO solvate
• Chemical name: Hydrochlorothiazide dimethyl sulfoxide solvate
• Formula: C9 H14 Cl N3 O5 S3
• Calculated formula: C9 H14 Cl N3 O5 S3
• SMILES: Clc1c(S(=O)(=O)N)cc2S(=O)(=O)NCNc2c1.S(=O)(C)C
• Title of publication: Hydrochlorothiazide dimethyl sulfoxide solvate
• Authors of publication: Johnston, Andrea; Florence, Alastair J.; Kennedy, Alan R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2288 - o2290
• a: 7.5068 ± 0.0004 Å
• b: 9.8272 ± 0.0005 Å
• c: 10.7311 ± 0.0006 Å
• α: 85.639 ± 0.003°
• β: 73.896 ± 0.003°
• γ: 80.246 ± 0.003°
• Cell volume: 749.23 ± 0.07 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: 0.0541
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes