Information card for entry 7230753

Structure parameters

• Common name: N-(2-methyl-4-oxopentan-2-yl)sulfathiazoium tosylate
• Chemical name: N-(2-methyl-4-oxopentan-2-yl)-4-(N-(thiazol-2(3H)-ylidene)sulfamoyl)benzenaminium 4-methylbenzenesulfonate
• Formula: C22 H27 N3 O6 S3
• Calculated formula: C22 H27 N3 O6 S3
• Title of publication: Structural motifs in salts of sulfathiazole: implications for design of salt forms in pharmaceuticals APIs
• Authors of publication: Seaton, Colin C.; Thomas, Rayan R.; Essifaow, Eman A. A.; Nauha, Elisa; Munshi, Tasnim; Scowen, Ian J.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 24
• Pages of publication: 3428
• a: 13.1054 ± 0.0004 Å
• b: 13.3838 ± 0.0003 Å
• c: 17.8464 ± 0.0004 Å
• α: 109.958 ± 0.001°
• β: 92.029 ± 0.002°
• γ: 111.591 ± 0.001°
• Cell volume: 2689 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0978
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No