Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1546041
Preview
| Coordinates | 1546041.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H18 Cl N3 O |
|---|---|
| Calculated formula | C18 H18 Cl N3 O |
| SMILES | Clc1ccc(C[C@@H](n2ncnc2)[C@@](O)(C)c2ccccc2)cc1 |
| Title of publication | Enantioselective Palladium-Catalyzed Diboration of 1,1-Disubstituted Allenes |
| Authors of publication | Tang, Wenjun; Liu, Jiawang; Nie, Ming; Zhou, Qing-Hai; Gao, Shen; Jiang, Wenhao; Chung, Lung Wa; Ding, Kuiling |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| a | 11.6963 ± 0.0015 Å |
| b | 7.8375 ± 0.001 Å |
| c | 18.213 ± 0.002 Å |
| α | 90° |
| β | 96.443 ± 0.002° |
| γ | 90° |
| Cell volume | 1659 ± 0.4 Å3 |
| Cell temperature | 130 K |
| Ambient diffraction temperature | 130 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 | 0.0693 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.0871 |
| Weighted residual factors for all reflections included in the refinement | 0.0972 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196710 (current) | 2017-05-18 | cif/ Adding structures of 1546041, 1546042 via cif-deposit CGI script. |
1546041.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.