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Information card for entry 8104547
Preview
| Coordinates | 8104547.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H13 N O5 |
|---|---|
| Calculated formula | C14 H13 N O5 |
| SMILES | C1(=O)c2ccccc2OC=C1/C=N/OCC(=O)OCC |
| Title of publication | Crystal structure of (E)-ethyl 2-((4-oxo-4H-chromen-3-yl)methyleneaminooxy)acetate, C14H13NO5 |
| Authors of publication | Yoo, Miri; Koh, Dongsoo |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 6 |
| Pages of publication | 1135 - 1137 |
| a | 4.6967 ± 0.0007 Å |
| b | 10.7175 ± 0.0016 Å |
| c | 12.945 ± 0.002 Å |
| α | 90° |
| β | 94.827 ± 0.008° |
| γ | 90° |
| Cell volume | 649.3 ± 0.17 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1393 |
| Residual factor for significantly intense reflections | 0.0577 |
| Weighted residual factors for significantly intense reflections | 0.1038 |
| Weighted residual factors for all reflections included in the refinement | 0.1302 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272836 (current) | 2022-02-07 | cif/ Updating files of 8104547 Original log message: error on DOI corrected |
8104547.cif |
| 272835 | 2022-02-07 | cif/ Adding structures of 8104547 via cif-deposit CGI script. |
8104547.cif |
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Users of the data should acknowledge the original authors of the
structural data.