Information card for entry 7244058

Structure parameters

• Common name: Sulfathiazole, cyclooctanone solvate
• Chemical name: Sulfathiazole, cyclooctanone (2:1) solvate
• Formula: C26 H32 N6 O5 S4
• Calculated formula: C26 H32 N6 O5 S4
• SMILES: S(=O)(=O)(/N=C1\SC=CN1)c1ccc(N)cc1.S(=O)(=O)(/N=C1\SC=CN1)c1ccc(N)cc1.O=C1CCCCCCC1
• Title of publication: The extensive solid-form landscape of sulfathiazole: geometrical similarity and interaction energies
• Authors of publication: Hughes, David S.; Bingham, Ann L.; Hursthouse, Michael B.; Threlfall, Terry L.; Bond, Andrew D.
• Journal of publication: CrystEngComm
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 3
• Pages of publication: 609 - 619
• a: 8.783 ± 0.001 Å
• b: 14.728 ± 0.004 Å
• c: 23.8 ± 0.005 Å
• α: 90°
• β: 98.46 ± 0.01°
• γ: 90°
• Cell volume: 3045.2 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1367
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.1863
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No