Information card for entry 7212545

Structure parameters

• Formula: C7 H6 Cl N3 O4 S2
• Calculated formula: C7 H6 Cl N3 O4 S2
• SMILES: Clc1c(S(=O)(=O)N)cc2S(=O)(=O)N=CNc2c1
• Title of publication: High-pressure structural studies of the pharmaceutical, chlorothiazide
• Authors of publication: Oswald, Iain D. H.; Lennie, Alistair R.; Pulham, Colin R.; Shankland, Kenneth
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 2533
• a: 4.4832 ± 0.0004 Å
• b: 5.8932 ± 0.0004 Å
• c: 8.465 ± 0.002 Å
• α: 76.234 ± 0.013°
• β: 85.836 ± 0.013°
• γ: 83.284 ± 0.006°
• Cell volume: 215.5 ± 0.06 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for all reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No