Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1564737
Preview
| Coordinates | 1564737.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H21 N O3 S |
|---|---|
| Calculated formula | C14 H21 N O3 S |
| SMILES | S(=O)(=O)(N[C@@H](c1ccc(OC)cc1)C)C1CCCC1 |
| Title of publication | Photoinduced C(sp3)‒H Sulfination Empowers a Direct and Chemoselective Introduction of the Sulfonyl Group |
| Authors of publication | Jin, Shengfei; Haug, Graham C.; Trevino, Ramon; Nguyen, Viet D.; Arman, Hadi; Larionov, Oleg V. |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 9.194 ± 0.0002 Å |
| b | 10.523 ± 0.0003 Å |
| c | 15.2153 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1472.06 ± 0.07 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 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 | 0.0345 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0779 |
| Weighted residual factors for all reflections included in the refinement | 0.0786 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| 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 |
|---|---|---|---|
| 269349 (current) | 2021-09-29 | cif/ Adding structures of 1564736, 1564737, 1564738, 1564739 via cif-deposit CGI script. |
1564737.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.