Information card for entry 7244066

Structure parameters

• Common name: Sulfathiazole, dimethylethyleneurea solvate
• Chemical name: Sulfathiazole, 1,3 dimethyl-2-imidazolidone (2:1) solvate
• Formula: C23 H28 N8 O5 S4
• Calculated formula: C23 H28 N8 O5 S4
• SMILES: S(=O)(=O)(/N=C1\SC=CN1)c1ccc(N)cc1.S(=O)(=O)(/N=C1\SC=CN1)c1ccc(N)cc1.O=C1N(C)CCN1C
• 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: 8.051 ± 0.002 Å
• b: 11.492 ± 0.002 Å
• c: 15.552 ± 0.003 Å
• α: 77.45 ± 0.03°
• β: 88.64 ± 0.02°
• γ: 88.64 ± 0.02°
• Cell volume: 1403.9 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1053
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No