Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7115733
Preview
Coordinates | 7115733.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C11 H13 N O2 |
---|---|
Calculated formula | C11 H13 N O2 |
SMILES | O1c2c(CCC1NC(=O)C)cccc2 |
Title of publication | Rhodium(III)-catalyzed C-H activation/[4+3] annulation of N-phenoxyacetamides and alpha,beta-unsaturated aldehydes: an efficient route to 1,2-oxazepines at room temperature |
Authors of publication | Pingping Duan; Xia Lan; Ying Chen; Shao-Song Qian; Jie Jack Li; Liang Lu; Yanbo Lu; Bo Chen,; Mei Hong; Jing Zhao |
Journal of publication | Chem.Commun. |
Year of publication | 2014 |
Journal volume | 50 |
Pages of publication | 12135 |
a | 20.667 ± 0.003 Å |
b | 5.2935 ± 0.0008 Å |
c | 9.2989 ± 0.0012 Å |
α | 90° |
β | 94.551 ± 0.004° |
γ | 90° |
Cell volume | 1014.1 ± 0.2 Å3 |
Cell temperature | 273 ± 2 K |
Ambient diffraction temperature | 273 ± 2 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 | 0.1038 |
Residual factor for significantly intense reflections | 0.0443 |
Weighted residual factors for significantly intense reflections | 0.0825 |
Weighted residual factors for all reflections included in the refinement | 0.0994 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7115733.html
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.