Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4037805
Preview
| Coordinates | 4037805.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H14 Cl N O |
|---|---|
| Calculated formula | C16 H14 Cl N O |
| SMILES | ClC[C@]1(OC(=Nc2c1cccc2)C)c1ccccc1 |
| Title of publication | Enantioselective Syntheses of 4H-3,1-Benzoxazines via Catalytic Asymmetric Chlorocyclization of o-Vinylanilides. |
| Authors of publication | Xie, Qinxia; Long, Hai-Jiao; Zhang, Qiong-Yin; Tang, Pei; Deng, Jun |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| a | 8.3171 ± 0.0004 Å |
| b | 10.6442 ± 0.0005 Å |
| c | 15.5771 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1379.02 ± 0.12 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0646 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.0985 |
| Weighted residual factors for all reflections included in the refinement | 0.1109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246787 (current) | 2020-01-14 | cif/ Adding structures of 4037805 via cif-deposit CGI script. |
4037805.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.