Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4514735
Preview
| Coordinates | 4514735.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H14 Cl N O4 |
|---|---|
| Calculated formula | C17 H14 Cl N O4 |
| SMILES | Clc1cc2c(C[C@H]3O[C@@H](C)[C@@H](O)C=C3)c(c(=O)oc2cc1)C#N |
| Title of publication | Palladium-Catalyzed Stereospecific C-Glycosylation of Glycals with Vinylogous Acceptors |
| Authors of publication | Dai, Yuanwei; Tian, Baotong; Chen, Huan; Zhang, Qiang |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Journal volume | 9 |
| Journal issue | 4 |
| Pages of publication | 2909 |
| a | 7.7672 ± 0.0008 Å |
| b | 8.6398 ± 0.0009 Å |
| c | 22.845 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1533.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.051 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.0812 |
| Weighted residual factors for all reflections included in the refinement | 0.086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514735.cif |
| 219900 | 2019-10-28 | cif/ Adding structures of 4514735 via cif-deposit CGI script. |
4514735.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.