Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4123415
Preview
| Coordinates | 4123415.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H22 Br N O3 S |
|---|---|
| Calculated formula | C22 H22 Br N O3 S |
| SMILES | Brc1ccc(S(=O)(=O)OC[C@H](Cc2ccccc2)CCc2ccncc2)cc1 |
| Title of publication | Organocatalytic enantioselective direct additions of aldehydes to 4-vinylpyridines and electron-deficient vinylarenes and their synthetic applications. |
| Authors of publication | Wang, Sinan; Li, Xiangmin; Liu, Hongwei; Xu, Li; Zhuang, Jinchen; Li, Jian; Li, Hao; Wang, Wei |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 6 |
| Pages of publication | 2303 - 2310 |
| a | 7.4326 ± 0.0013 Å |
| b | 8.4705 ± 0.0015 Å |
| c | 8.8458 ± 0.0015 Å |
| α | 74.143 ± 0.003° |
| β | 74.315 ± 0.003° |
| γ | 83.209 ± 0.003° |
| Cell volume | 515.18 ± 0.16 Å3 |
| Cell temperature | 130 K |
| Ambient diffraction temperature | 130 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0409 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.062 |
| Weighted residual factors for all reflections included in the refinement | 0.065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.806 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179036 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/34. |
4123415.cif |
| 132891 | 2015-03-04 | cif/ Updating files of 4123414, 4123415 Original log message: Adding full bibliography for 4123414--4123415.cif. |
4123415.cif |
| 131287 | 2015-02-07 | cif/ Adding structures of 4123415 via cif-deposit CGI script. |
4123415.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.