Information card for entry 2215689

Structure parameters

• Common name: Hydroflumethiazide dimethylsulfoxide disolvate
• Chemical name: 3,4-dihydro-6-(trifluoromethyl)-2<i>H</i>-1,2,4-benzothiadiazine-7- sulfonamide 1,1-dioxide dimethyl sulfoxide disolvate
• Formula: C12 H20 F3 N3 O6 S4
• Calculated formula: C12 H20 F3 N3 O6 S4
• SMILES: FC(c1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N)(F)F.CS(=O)C.CS(=O)C
• Title of publication: Hydroflumethiazide dimethyl sulfoxide disolvate
• Authors of publication: Fernandes, Philippe; Johnston, Andrea; Leech, Charlotte K.; Shankland, Kenneth; David, William I. F.; Florence, Alastair J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o3956 - o3956
• a: 5.557 ± 0.0001 Å
• b: 20.8433 ± 0.0004 Å
• c: 17.4142 ± 0.0003 Å
• α: 90°
• β: 93.54 ± 0.002°
• γ: 90°
• Cell volume: 2013.17 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes