Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4036311
Preview
| Coordinates | 4036311.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | phenyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate |
|---|---|
| Formula | C12 H11 N O3 |
| Calculated formula | C12 H11 N O3 |
| SMILES | O(C(=O)N1O[C@@H]2C=C[C@H]1C2)c1ccccc1.O(C(=O)N1O[C@H]2C=C[C@@H]1C2)c1ccccc1 |
| 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 | 5.8418 ± 0.0005 Å |
| b | 8.6844 ± 0.0007 Å |
| c | 20.7247 ± 0.0019 Å |
| α | 90° |
| β | 91.658 ± 0.015° |
| γ | 90° |
| Cell volume | 1050.98 ± 0.16 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 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 | 0.0619 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1396 |
| Weighted residual factors for all reflections included in the refinement | 0.1506 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| 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 |
|---|---|---|---|
| 234529 (current) | 2019-11-23 | cif/ Adding structures of 4036301, 4036302, 4036303, 4036304, 4036305, 4036306, 4036307, 4036308, 4036309, 4036310, 4036311 via cif-deposit CGI script. |
4036311.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.