Information card for entry 2211088

Structure parameters

• Common name: hydrochlorothiazide N-methyl-2-pyrrolidone disolvate
• Chemical name: 6-chloro-3,4-dihydro-2<i>H</i>-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide <i>N</i>-methyl-2-pyrrolidone disolvate
• Formula: C17 H26 Cl N5 O6 S2
• Calculated formula: C17 H26 Cl N5 O6 S2
• SMILES: Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N.O=C1CCCN1C.O=C1CCCN1C
• Title of publication: Hydrochlorothiazide <i>N</i>-methyl-2-pyrrolidone disolvate
• 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: 11
• Pages of publication: o5169 - o5171
• a: 17.0756 ± 0.0006 Å
• b: 7.4819 ± 0.0003 Å
• c: 17.9978 ± 0.0006 Å
• α: 90°
• β: 105.211 ± 0.002°
• γ: 90°
• Cell volume: 2218.81 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0871
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes