Information card for entry 2201913

Structure parameters

• Chemical name: 3-(6-Benzoyl-2-oxo-2,3-dihydro-2-benzothiazol-3-yl)propanoic acid
• Formula: C17 H13 N O4 S
• Calculated formula: C17 H13 N O4 S
• SMILES: s1c2cc(C(=O)c3ccccc3)ccc2n(c1=O)CCC(=O)O
• Title of publication: 3-(6-Benzoyl-2-oxo-2,3-dihydro-2-benzothiazol-3-yl)propanoic acid
• Authors of publication: Abdullah Aydın; Tíjen Önkol; Cengíz Arıcı; Mehmet Akkurt; M. Fethí Şahín; Dínçer Ülkü
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: o616 - o618
• a: 9.352 ± 0.005 Å
• b: 12.921 ± 0.005 Å
• c: 12.908 ± 0.005 Å
• α: 90°
• β: 104.37 ± 0.005°
• γ: 90°
• Cell volume: 1511 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1078
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.158
• Weighted residual factors for all reflections included in the refinement: 0.1904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes