Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1548366
Preview
| Coordinates | 1548366.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H21 N3 O5 |
|---|---|
| Calculated formula | C28 H21 N3 O5 |
| SMILES | O=C1N(C(=O)c2c1cccc2)[C@H]([C@H](C(=O)OC)c1ccccc1)C(=O)Nc1cccc2c1nccc2 |
| Title of publication | Stereoselective alkoxycarbonylation of unactivated C(sp3)-H bonds with alkyl chloroformates via Pd(II)/Pd(IV) catalysis |
| Authors of publication | Gang Liao; Xue-Song Yin; Kai Chen; Qi Zhang; Shuo-Qing Zhang; Bing-Feng Shi |
| Journal of publication | Nature Communications |
| Year of publication | 2016 |
| Journal volume | 7 |
| Pages of publication | 12901 |
| a | 7.6735 ± 0.0005 Å |
| b | 14.4087 ± 0.0011 Å |
| c | 21.653 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2394.1 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 4 |
| 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 | 0.0558 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.0937 |
| Weighted residual factors for all reflections included in the refinement | 0.1024 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 203929 (current) | 2017-12-04 | cif/ Adding structures of 1548366 via cif-deposit CGI script. |
1548366.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.