Information card for entry 7244067

Structure parameters

• Common name: Sulfathiazole, beta-butyrolactone solvate
• Chemical name: Sulfathiazole, 4-methyloxetan-2-one (1:1) solvate
• Formula: C13 H15 N3 O4 S2
• Calculated formula: C13 H15 N3 O4 S2
• 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: 8.606 ± 0.002 Å
• b: 21.643 ± 0.004 Å
• c: 8.735 ± 0.002 Å
• α: 90°
• β: 98.76 ± 0.03°
• γ: 90°
• Cell volume: 1608 ± 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: 0.0886
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1381
• 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: Yes
• Has Fobs: No