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Information card for entry 4032063
Preview
| Coordinates | 4032063.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H15 N3 O4 |
|---|---|
| Calculated formula | C20 H15 N3 O4 |
| SMILES | O(C(=O)c1c(noc1c1c(noc1)c1ncccc1)c1ccccc1)CC |
| Title of publication | Combined experimental and theoretical studies of regio- and stereoselectivity in reactions of β-isoxazolyl- and β-imidazolyl enamines with nitrile oxides |
| Authors of publication | Efimov, Ilya V.; Shafikov, Marsel Z.; Beliaev, Nikolai A.; Volkova, Natalia N.; Beryozkina, Tetyana V.; Dehaen, Wim; Fan, Zhijin; Grishko, Viktoria V.; Lubec, Gert; Slepukhin, Pavel A.; Bakulev, Vasiliy A. |
| Journal of publication | Beilstein Journal of Organic Chemistry |
| Year of publication | 2016 |
| Journal volume | 12 |
| Pages of publication | 2390 |
| a | 8.9292 ± 0.0003 Å |
| b | 12.2608 ± 0.0004 Å |
| c | 15.9631 ± 0.0006 Å |
| α | 90° |
| β | 101.183 ± 0.003° |
| γ | 90° |
| Cell volume | 1714.44 ± 0.1 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0589 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1209 |
| Weighted residual factors for all reflections included in the refinement | 0.1333 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4032063.cif |
| 188485 | 2016-11-16 | cif/ Adding structures of 4032063 via cif-deposit CGI script. |
4032063.cif |
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Users of the data should acknowledge the original authors of the
structural data.