Information card for entry 7215973

Structure parameters

• Common name: Succinylsulfathiazole plymorph I
• 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: 8.8478 ± 0.0004 Å
• b: 13.3523 ± 0.0006 Å
• c: 14.1584 ± 0.0006 Å
• α: 67.987 ± 0.001°
• β: 77.114 ± 0.001°
• γ: 74.612 ± 0.001°
• Cell volume: 1480.77 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No