Information card for entry 2215691

Structure parameters

• Common name: chlorothiazide formic acid solvate (1/2)
• Chemical name: 6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide methanoic acid disolvate
• Formula: C9 H10 Cl N3 O8 S2
• Calculated formula: C9 H10 Cl N3 O8 S2
• SMILES: Clc1cc2NC=NS(=O)(=O)c2cc1S(=O)(=O)N.OC=O.O=CO
• Title of publication: Chlorothiazide formic acid solvate (1/2)
• Authors of publication: Johnston, Andrea; Florence, Alastair J.; Kennedy, Alan R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4021 - o4021
• a: 8.2985 ± 0.0005 Å
• b: 21.5271 ± 0.0014 Å
• c: 8.3676 ± 0.0005 Å
• α: 90°
• β: 105.58 ± 0.003°
• γ: 90°
• Cell volume: 1439.89 ± 0.16 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: 0.0887
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes