Information card for entry 7215974

Structure parameters

• Common name: Succinylsulfathiazole plymorph II
• Formula: C13 H13 N3 O5 S2
• Calculated formula: C13 H13 N3 O5 S2
• SMILES: S(=O)(=O)(c1ccc(cc1)NC(=O)CCC(=O)O)N=C1SC=CN1
• Title of publication: Tautomeric preference in polymorphs and pseudopolymorphs of succinylsulfathiazole: fast evaporation screening and thermal studies
• Authors of publication: Bag, Partha Pratim; Kothur, Raghuram Reddy; Malla Reddy, C.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 4706
• a: 11.351 ± 0.003 Å
• b: 8.577 ± 0.002 Å
• c: 16.684 ± 0.003 Å
• α: 90°
• β: 107.483 ± 0.005°
• γ: 90°
• Cell volume: 1549.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No