Information card for entry 7244062

Structure parameters

• Common name: Sulfathiazole, caprolactam solvate
• Chemical name: Sulfathiazole, hexahydro-2H-azepin-2-one (1:2) solvate
• Formula: C21 H31 N5 O4 S2
• Calculated formula: C21 H31 N5 O4 S2
• SMILES: S(=O)(=O)(/N=C1\SC=CN1)c1ccc(N)cc1.O=C1NCCCCC1.O=C1NCCCCC1
• 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: 11.448 ± 0.002 Å
• b: 14.224 ± 0.003 Å
• c: 15.323 ± 0.003 Å
• α: 90°
• β: 111.6 ± 0.03°
• γ: 90°
• Cell volume: 2319.9 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0789
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No