Information card for entry 7212540

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: 4.76 ± 0.002 Å
• b: 6.1455 ± 0.0012 Å
• c: 8.737 ± 0.004 Å
• α: 76.06 ± 0.03°
• β: 84.56 ± 0.03°
• γ: 81.25 ± 0.02°
• Cell volume: 244.71 ± 0.16 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: 0.0631
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections: 0.135
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0489
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No