Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1548128
Preview
Coordinates | 1548128.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H17 N O5 S |
---|---|
Calculated formula | C18 H17 N O5 S |
SMILES | S1(=O)(=O)Oc2ccc(C)cc2[C@H]2OC[C@]3(O[C@H]3CN12)c1ccccc1.S1(=O)(=O)Oc2ccc(C)cc2[C@@H]2OC[C@@]3(O[C@@H]3CN12)c1ccccc1 |
Title of publication | Palladium-Catalyzed [5 + 2] Cycloaddition of Vinyloxiranes with Sulfamate-Derived Cyclic Imines To Construct 1,3-Oxazepine Heterocycles. |
Authors of publication | Wu, Yang; Yuan, Chunhao; Wang, Chang; Mao, Biming; Jia, Hao; Gao, Xing; Liao, Jianning; Jiang, Feng; Zhou, Leijie; Wang, Qijun; Guo, Hongchao |
Journal of publication | Organic letters |
Year of publication | 2017 |
Journal volume | 19 |
Journal issue | 23 |
Pages of publication | 6268 - 6271 |
a | 6.3553 ± 0.0013 Å |
b | 14.813 ± 0.003 Å |
c | 17.085 ± 0.003 Å |
α | 90° |
β | 95.7 ± 0.03° |
γ | 90° |
Cell volume | 1600.4 ± 0.5 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0792 |
Residual factor for significantly intense reflections | 0.0699 |
Weighted residual factors for significantly intense reflections | 0.1207 |
Weighted residual factors for all reflections included in the refinement | 0.1248 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.23 |
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/1548128.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.