Information card for entry 2240567

Structure parameters

• Chemical name: Methyl 2-hydroxy-5-[(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)amino]benzoate
• Formula: C11 H10 N2 O4 S
• Calculated formula: C11 H10 N2 O4 S
• SMILES: S1C(=NC(=O)C1)Nc1cc(c(O)cc1)C(=O)OC
• Title of publication: Crystal structure of methyl 2-hydroxy-5-[(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)amino]benzoate
• Authors of publication: Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Abdu-Allah, Hajjaj H. M.; Albayati, Mustafa R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: o282 - o283
• a: 4.7787 ± 0.0001 Å
• b: 25.4128 ± 0.0007 Å
• c: 18.9599 ± 0.0005 Å
• α: 90°
• β: 90.841 ± 0.001°
• γ: 90°
• Cell volume: 2302.25 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0408
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes