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Information card for entry 4036310
Preview
| Coordinates | 4036310.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (4,5-Dimethyl-3,6-dihydro-2H-1,2-oxazin-2-yl)(pyridin-2-yl)methanone |
|---|---|
| Formula | C12 H14 N2 O2 |
| Calculated formula | C12 H14 N2 O2 |
| SMILES | O1N(CC(=C(C1)C)C)C(=O)c1ncccc1 |
| Title of publication | An Experimental and Computational Approach to Understanding the Reactions of Acyl Nitroso Compounds in [4 + 2] Cycloadditions. |
| Authors of publication | Chaiyaveij, Duangduan; Batsanov, Andrei S.; Fox, Mark A.; Marder, Todd B.; Whiting, Andrew |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 19 |
| Pages of publication | 9518 - 9534 |
| a | 7.7458 ± 0.0006 Å |
| b | 8.3388 ± 0.0006 Å |
| c | 9.2703 ± 0.0007 Å |
| α | 77.293 ± 0.003° |
| β | 68.194 ± 0.003° |
| γ | 84.734 ± 0.003° |
| Cell volume | 542.28 ± 0.07 Å3 |
| Cell temperature | 156 K |
| Ambient diffraction temperature | 156 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 | 0.0607 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.0924 |
| Weighted residual factors for all reflections included in the refinement | 0.101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.95 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| 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. |
4036310.cif |
| 234529 | 2019-11-23 | cif/ Adding structures of 4036301, 4036302, 4036303, 4036304, 4036305, 4036306, 4036307, 4036308, 4036309, 4036310, 4036311 via cif-deposit CGI script. |
4036310.cif |
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Users of the data should acknowledge the original authors of the
structural data.