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Information card for entry 4032064
Preview
| Coordinates | 4032064.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H10 N4 O3 |
|---|---|
| Calculated formula | C13 H10 N4 O3 |
| SMILES | n1(c(N(=O)=O)c(nc1)c1c(c2ccccc2)noc1)C |
| 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 | 6.52 ± 0.0009 Å |
| b | 10.4602 ± 0.0005 Å |
| c | 17.7675 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1211.75 ± 0.19 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0564 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1098 |
| Weighted residual factors for all reflections included in the refinement | 0.1188 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| 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. |
4032064.cif |
| 255805 | 2020-09-02 | cif/4 Fixing Z values and formulae |
4032064.cif |
| 188486 | 2016-11-16 | cif/ Adding structures of 4032064 via cif-deposit CGI script. |
4032064.cif |
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Users of the data should acknowledge the original authors of the
structural data.