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Information card for entry 4036305
Preview
| Coordinates | 4036305.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | N-Phenyl-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxamide |
|---|---|
| Formula | C13 H14 N2 O2 |
| Calculated formula | C13 H14 N2 O2 |
| SMILES | O1N(C(=O)Nc2ccccc2)[C@H]2CC[C@@H]1C=C2.O1N(C(=O)Nc2ccccc2)[C@@H]2CC[C@H]1C=C2 |
| 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 | 10.0933 ± 0.0006 Å |
| b | 8.9883 ± 0.0005 Å |
| c | 12.7337 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1155.22 ± 0.12 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0333 |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for significantly intense reflections | 0.0853 |
| Weighted residual factors for all reflections included in the refinement | 0.0869 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| 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. |
4036305.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. |
4036305.cif |
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Users of the data should acknowledge the original authors of the
structural data.