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Information card for entry 1558035
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| Coordinates | 1558035.cif |
|---|---|
| Structure factors | 1558035.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 251892 (current) | 2020-05-08 | cif/ hkl/ Adding structures of 1558035 via cif-deposit CGI script. |
1558035.cif 1558035.hkl |
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Users of the data should acknowledge the original authors of the
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