Information card for entry 2009117

Structure parameters

• Formula: C9 H9 N3 O2 S2
• Calculated formula: C9 H9 N3 O2 S2
• SMILES: S(=O)(=O)(N=C1SC=CN1)c1ccc(N)cc1
• Title of publication: A new polymorph of sulfathiazole
• Authors of publication: Hughes, David S.; Hursthouse, Michael B.; Threlfall, Terry; Tavener, Stewart
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1831 - 1833
• a: 10.399 ± 0.002 Å
• b: 15.132 ± 0.003 Å
• c: 14.28 ± 0.003 Å
• α: 90°
• β: 91.21 ± 0.03°
• γ: 90°
• Cell volume: 2246.6 ± 0.8 ų
• Cell 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 significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes