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Information card for entry 2311396
Preview
| Coordinates | 2311396.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-(1<i>H</i>-1-Benzofuran-2-yl)-2-oxoethyl 2-aminobenzoate |
|---|---|
| Formula | C17 H13 N O4 |
| Calculated formula | C17 H13 N O4 |
| SMILES | Nc1c(C(=O)OCC(=O)c2oc3ccccc3c2)cccc1 |
| Title of publication | Two closely related 2-(benzo-furan-2-yl)-2-oxoethyl benzoates: structural differences and C-H⋯O hydrogen-bonded supra-molecular assemblies. |
| Authors of publication | Then, Li Yee; Chidan Kumar, C. S.; Kwong, Huey Chong; Win, Yip-Foo; Mah, Siau Hui; Quah, Ching Kheng; Naveen, S.; Warad, Ismail |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 7 |
| Pages of publication | 1087 - 1091 |
| a | 5.1839 ± 0.0012 Å |
| b | 10.853 ± 0.003 Å |
| c | 12.269 ± 0.003 Å |
| α | 93.562 ± 0.003° |
| β | 91.167 ± 0.003° |
| γ | 98.714 ± 0.003° |
| Cell volume | 680.7 ± 0.3 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 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 | 0.0735 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1032 |
| Weighted residual factors for all reflections included in the refinement | 0.1229 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311396.cif |
| 245851 | 2019-12-25 | cif/ Adding structures of 2311395, 2311396 via cif-deposit CGI script. |
2311396.cif |
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Users of the data should acknowledge the original authors of the
structural data.