Information card for entry 4511823

Structure parameters

• Formula: C11 H11 N3 O6 S2
• Calculated formula: C11 H11 N3 O6 S2
• SMILES: S(=O)(=O)(N=c1scc[nH]1)c1ccc([NH3+])cc1.O=C(O)C(=O)[O-]
• Title of publication: Structural Determination of a Novel Polymorph of Sulfathiazole‒Oxalic Acid Complex in Powder Form by Solid-State NMR Spectroscopy on the Basis of Crystallographic Structure of Another Polymorph
• Authors of publication: Koike, Ryuta; Higashi, Kenjirou; Liu, Nan; Limwikrant, Waree; Yamamoto, Keiji; Moribe, Kunikazu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 4510
• a: 10.6915 ± 0.0006 Å
• b: 10.5459 ± 0.0005 Å
• c: 13.2126 ± 0.0006 Å
• α: 90°
• β: 112.41 ± 0.008°
• γ: 90°
• Cell volume: 1377.23 ± 0.14 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.255
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No