Information card for entry 2229248

Structure parameters

• Chemical name: 4-Oxo-1,4-dihydrobenzo[<i>h</i>][1,3]thiazeto[3,2-<i>a</i>]quinoline-1,3- dicarboxylic acid
• Formula: C16 H9 N O5 S
• Calculated formula: C16 H9 N O5 S
• SMILES: S1c2n(c3c(c(=O)c2C(=O)O)ccc2ccccc32)C1C(=O)O
• Title of publication: 4-Oxo-1,4-dihydrobenzo[<i>h</i>][1,3]thiazeto[3,2-<i>a</i>]quinoline-1,3-dicarboxylic acid
• Authors of publication: Dawe, Louise N.; Ahmed, Abeer; Daneshtalab, Mohsen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o529
• a: 7.237 ± 0.002 Å
• b: 16.171 ± 0.005 Å
• c: 11.929 ± 0.004 Å
• α: 90°
• β: 106.081 ± 0.008°
• γ: 90°
• Cell volume: 1341.4 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0942
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.295
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes