Information card for entry 1558035

Structure parameters

• Chemical name: 2-(2-Ethoxy-2-oxoacetamido)benzoic acid
• Formula: C11 H11 N O5
• Calculated formula: C11 H11 N O5
• SMILES: OC(=O)c1ccccc1NC(=O)C(=O)OCC
• Title of publication: 2-(2-Ethoxy-2-oxoacetamido)benzoic acid
• Authors of publication: Yu, MingChao; Wang, LinLin; Wang, LingYang; Wu, ZhiYong
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 5
• Pages of publication: x200603
• a: 4.8774 ± 0.0013 Å
• b: 9.47 ± 0.003 Å
• c: 12.719 ± 0.003 Å
• α: 106.784 ± 0.007°
• β: 97.222 ± 0.007°
• γ: 92.444 ± 0.008°
• Cell volume: 556.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes