Information card for entry 2224669

Structure parameters

• Chemical name: 2-(6-Benzoyl-2-oxo-1,3-benzothiazol-3-yl)acetic acid
• Formula: C16 H11 N O4 S
• Calculated formula: C16 H11 N O4 S
• SMILES: s1c2cc(C(=O)c3ccccc3)ccc2n(c1=O)CC(=O)O
• Title of publication: 2-(6-Benzoyl-2-oxo-1,3-benzothiazol-3-yl)acetic acid
• Authors of publication: Aydın, Abdullah; Akkurt, Mehmet; Önkol, Tijen; Büyükgüngör, Orhan; Şahin, M. Fethi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o168
• a: 11.4248 ± 0.0003 Å
• b: 8.9155 ± 0.0002 Å
• c: 27.628 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2814.13 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes