Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4117759
Preview
| Coordinates | 4117759.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H23 N O3 |
|---|---|
| Calculated formula | C19 H23 N O3 |
| SMILES | O(C(=O)[C@@H]1[C@@H](c2c3c(n(c2C)C)cccc3)CCCCC1=O)C.O(C(=O)[C@H]1[C@H](c2c3c(n(c2C)C)cccc3)CCCCC1=O)C |
| Title of publication | Palladium-Catalyzed Dehydrogenative β'-Functionalization of β-Keto Esters with Indoles at Room Temperature |
| Authors of publication | Mikko V. Leskinen; Kai-Tai Yip; Arto Valkonen; Petri M. Pihko |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 5750 - 5753 |
| a | 7.326 ± 0.005 Å |
| b | 8.475 ± 0.005 Å |
| c | 13.777 ± 0.005 Å |
| α | 74.981 ± 0.005° |
| β | 80.138 ± 0.005° |
| γ | 89.74 ± 0.005° |
| Cell volume | 813.2 ± 0.8 Å3 |
| Cell temperature | 123 ± 0.1 K |
| Ambient diffraction temperature | 123 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0721 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.1571 |
| Weighted residual factors for all reflections included in the refinement | 0.1775 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4117759.cif |
| 178948 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/77. |
4117759.cif |
| 74882 | 2013-03-04 | cif/ Adding structures of 4117759 via cif-deposit CGI script. |
4117759.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.