Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1547988
Preview
| Coordinates | 1547988.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H15 Br O3 S |
|---|---|
| Calculated formula | C12 H15 Br O3 S |
| SMILES | Brc1ccc(cc1)S(CC(=O)OC(C)(C)C)=O |
| Title of publication | Bisguanidinium dinuclear oxodiperoxomolybdosulfate ion pair-catalyzed enantioselective sulfoxidation |
| Authors of publication | Lili Zong; Chao Wang; Adhitya Mangala Putra Moeljadi; Xinyi Ye; Rakesh Ganguly; Yongxin Li; Hajime Hirao; Choon-Hong Tan |
| Journal of publication | Nature Communications |
| Year of publication | 2016 |
| Journal volume | 7 |
| Pages of publication | 13455 |
| a | 26.8296 ± 0.0016 Å |
| b | 9.6925 ± 0.0005 Å |
| c | 10.5106 ± 0.0006 Å |
| α | 90° |
| β | 101.233 ± 0.0019° |
| γ | 90° |
| Cell volume | 2680.9 ± 0.3 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 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 | 0.1706 |
| Residual factor for significantly intense reflections | 0.062 |
| Weighted residual factors for significantly intense reflections | 0.0935 |
| Weighted residual factors for all reflections included in the refinement | 0.1213 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.949 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 203077 (current) | 2017-11-10 | cif/ Adding structures of 1547988 via cif-deposit CGI script. |
1547988.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.