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Information card for entry 2243765
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| Coordinates | 2243765.cif |
|---|---|
| Structure factors | 2243765.hkl |
| Original IUCr paper | HTML |
| Common name | Allyl 7-(diethylamino)-2-oxo-2<i>H</i>-chromene-3-carboxylate |
|---|---|
| Chemical name | Allyl 7-(diethylamino)-2-oxo-2<i>H</i>-chromene-3-carboxylate |
| Formula | C17 H19 N O4 |
| Calculated formula | C17 H19 N O4 |
| SMILES | o1c(=O)c(cc2ccc(N(CC)CC)cc12)C(=O)OCC=C |
| Title of publication | Synthesis and crystal structure of allyl 7-(diethylamino)-2-oxo-2<i>H</i>-chromene-3-carboxylate |
| Authors of publication | Nowatschin, Vanessa; Näther, Christian; Lüning, Ulrich |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 4 |
| Pages of publication | 331 - 334 |
| a | 13.72487 ± 0.00009 Å |
| b | 13.05333 ± 0.00009 Å |
| c | 8.5597 ± 0.00006 Å |
| α | 90° |
| β | 95.522 ± 0.0006° |
| γ | 90° |
| Cell volume | 1526.4 ± 0.018 Å3 |
| Cell temperature | 99.99 ± 0.1 K |
| Ambient diffraction temperature | 99.99 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0345 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0887 |
| Weighted residual factors for all reflections included in the refinement | 0.0898 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 262381 (current) | 2021-03-03 | cif/ hkl/ Adding structures of 2243765 via cif-deposit CGI script. |
2243765.cif 2243765.hkl |
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Users of the data should acknowledge the original authors of the
structural data.