Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1553525
Preview
| Coordinates | 1553525.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (Ph-CH3)-S-(PhCOOCH3) |
|---|---|
| Formula | C15 H14 O2 S |
| Calculated formula | C15 H14 O2 S |
| SMILES | S(c1ccc(cc1)C)c1ccc(cc1)C(=O)OC |
| Title of publication | Nickel-catalyzed direct formation of the C‒S bonds of aryl sulfides from arylsulfonyl chlorides and aryl iodides using Mn as a reducing agent |
| Authors of publication | Wang, Yang; Zhang, Xiaofeng; Liu, Haixiong; Chen, Hui; Huang, Deguang |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2017 |
| Journal volume | 4 |
| Journal issue | 1 |
| Pages of publication | 31 |
| a | 5.611 ± 0.0003 Å |
| b | 25.6833 ± 0.0013 Å |
| c | 8.991 ± 0.0004 Å |
| α | 90° |
| β | 98.982 ± 0.004° |
| γ | 90° |
| Cell volume | 1279.8 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0725 |
| Residual factor for significantly intense reflections | 0.0551 |
| Weighted residual factors for significantly intense reflections | 0.1475 |
| Weighted residual factors for all reflections included in the refinement | 0.1531 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.18 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 235096 (current) | 2019-11-23 | cif/ Adding structures of 1553521, 1553522, 1553523, 1553524, 1553525, 1553526, 1553527 via cif-deposit CGI script. |
1553525.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.