Information card for entry 2019628

Structure parameters

• Chemical name: Ethyl 4-[(4-oxothiazolidin-2-yl)amino]benzoate
• Formula: C12 H12 N2 O3 S
• Calculated formula: C12 H12 N2 O3 S
• SMILES: S1C(=NC(=O)C1)Nc1ccc(cc1)C(=O)OCC
• Title of publication: Heterocyclic tautomerism: reassignment of two crystal structures of 2-amino-1,3-thiazolidin-4-one derivatives
• Authors of publication: Gzella, Andrzej K.; Kowiel, Marcin; Suseł, Aneta; Wojtyra, Magdalena N.; Lesyk, Roman
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• a: 3.985 ± 0.0002 Å
• b: 5.5113 ± 0.0003 Å
• c: 26.8877 ± 0.0014 Å
• α: 84.483 ± 0.005°
• β: 89.67 ± 0.005°
• γ: 86.338 ± 0.005°
• Cell volume: 586.59 ± 0.05 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0324
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes