Information card for entry 7244074

Structure parameters

• Common name: Sulfathiazole, alpha-angelica lactone solvate
• Chemical name: Sulfathiazole, 5-Methyl-2(3H)-furanone (1:1) solvate
• Formula: C14 H15 N3 O4 S2
• Calculated formula: C14 H15 N3 O4 S2
• SMILES: S(=O)(=O)(/N=C1\SC=CN1)c1ccc(N)cc1.O1C(=O)CC=C1C
• 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: 8.194 ± 0.002 Å
• b: 21.111 ± 0.004 Å
• c: 9.57 ± 0.002 Å
• α: 90°
• β: 94.2 ± 0.03°
• γ: 90°
• Cell volume: 1651 ± 0.6 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: 0.1212
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 0.698
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No