Information card for entry 7244056

Structure parameters

• Common name: Sulfathiazole, diethylmalonate solvate
• Chemical name: Sulfathiazole, diethylmalonate (2:1) solvate
• Formula: C25 H30 N6 O8 S4
• Calculated formula: C25 H30 N6 O8 S4
• SMILES: S(=O)(=O)(/N=C1\SC=CN1)c1ccc(N)cc1.S(=O)(=O)(/N=C1\SC=CN1)c1ccc(N)cc1.O(CC)C(=O)CC(=O)OCC
• 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: 8.409 ± 0.002 Å
• b: 16.64 ± 0.001 Å
• c: 11.274 ± 0.001 Å
• α: 90°
• β: 101.37 ± 0.02°
• γ: 90°
• Cell volume: 1546.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No