Information card for entry 7244069

Structure parameters

• Common name: Sulfathiazole, cycloheptanone solvate
• Chemical name: Sulfathiazole, cycloheptanone (1:1) solvate
• Formula: C16 H21 N3 O3 S2
• Calculated formula: C16 H21 N3 O3 S2
• SMILES: S(=O)(=O)(/N=C1\SC=CN1)c1ccc(N)cc1.O=C1CCCCCC1
• 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: 6.613 ± 0.003 Å
• b: 12.074 ± 0.003 Å
• c: 22.085 ± 0.003 Å
• α: 90°
• β: 93.44 ± 0.001°
• γ: 90°
• Cell volume: 1760.2 ± 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: 0.1215
• Residual factor for significantly intense reflections: 0.1159
• Weighted residual factors for significantly intense reflections: 0.2809
• Weighted residual factors for all reflections included in the refinement: 0.2878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No