Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4132536
Preview
| Coordinates | 4132536.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H21 N O2 S |
|---|---|
| Calculated formula | C19 H21 N O2 S |
| SMILES | S(=O)(=O)(N1CC(=C)[C@H](CC1)c1ccccc1)c1ccc(cc1)C |
| Title of publication | Highly Enantioselective Nickel-Catalyzed Intramolecular Hydroalkenylation of N- and O-Tethered 1,6-Dienes To Form Six-Membered Heterocycles. |
| Authors of publication | Li, Ke; Li, Mao-Lin; Zhang, Qi; Zhu, Shou-Fei; Zhou, Qi-Lin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 24 |
| Pages of publication | 7458 - 7461 |
| a | 5.6458 ± 0.0003 Å |
| b | 26.6994 ± 0.0009 Å |
| c | 6.107 ± 0.0002 Å |
| α | 90° |
| β | 115.687 ± 0.006° |
| γ | 90° |
| Cell volume | 829.59 ± 0.07 Å3 |
| Cell temperature | 113.15 K |
| Ambient diffraction temperature | 113.15 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0382 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.102 |
| Weighted residual factors for all reflections included in the refinement | 0.103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 242506 (current) | 2019-11-26 | cif/ Adding structures of 4132536 via cif-deposit CGI script. |
4132536.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.