Information card for entry 2212407

Structure parameters

• Chemical name: Methyl [6-(2-chlorobenzoyl)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]acetate
• Formula: C17 H12 Cl N O5
• Calculated formula: C17 H12 Cl N O5
• SMILES: Clc1c(cccc1)C(=O)c1ccc2n(c(=O)oc2c1)CC(=O)OC
• Title of publication: Methyl [6-(2-chlorobenzoyl)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]acetate
• Authors of publication: Abdullah Aydın; Yasemin Dündar; Mehmet Akkurt; Orhan Büyükgüngör; M. Fethi Şahin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o787 - o788
• a: 7.0189 ± 0.0005 Å
• b: 10.0329 ± 0.0007 Å
• c: 12.2791 ± 0.0008 Å
• α: 112.968 ± 0.005°
• β: 95.782 ± 0.005°
• γ: 95.013 ± 0.005°
• Cell volume: 784.48 ± 0.1 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0405
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes