Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4028764
Preview
| Coordinates | 4028764.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H16 F N O2 |
|---|---|
| Calculated formula | C19 H16 F N O2 |
| SMILES | O(C)C(=O)C1=CN(c2ccc(cc2)F)C=CC1c1ccccc1 |
| Title of publication | Palladium-Catalyzed Oxidative Coupling of Aromatic Primary Amines and Alkenes under Molecular Oxygen: Stereoselective Assembly of (Z)-Enamines |
| Authors of publication | Xiaochen Ji; Huawen Huang; Wanqing Wu; Xianwei Li; Huanfeng Jiang |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2013 |
| Journal volume | 78 |
| Pages of publication | 11155 - 11162 |
| a | 12.152 ± 0.002 Å |
| b | 7.7729 ± 0.0016 Å |
| c | 16.896 ± 0.003 Å |
| α | 90° |
| β | 98.87 ± 0.03° |
| γ | 90° |
| Cell volume | 1576.8 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1049 |
| Residual factor for significantly intense reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.1479 |
| Weighted residual factors for all reflections included in the refinement | 0.1959 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4028764.cif |
| 178466 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/87. |
4028764.cif |
| 95099 | 2014-01-28 | cif/ Adding structures of 4028764 via cif-deposit CGI script. |
4028764.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.