Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1568765
Preview
| Coordinates | 1568765.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | ethyl 4-phenyl-2-(pyrrolidin-1-yl)thiophene-3-carboxylate |
|---|---|
| Formula | C17 H19 N O2 S |
| Calculated formula | C17 H19 N O2 S |
| SMILES | s1cc(c(C(=O)OCC)c1N1CCCC1)c1ccccc1 |
| Title of publication | The effect of the C5-substituent on regioselectivity in the Rh(i)-catalyzed intermolecular transannulation of 1,2,3-thiadiazoles with phenylacetylene |
| Authors of publication | Tokareva, Marina A.; Pernik, Indrek; Messerle, Barbara A.; Glukhareva, Tatiana V.; Keaveney, Sinead T. |
| Journal of publication | Catalysis Science & Technology |
| Year of publication | 2023 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 2772 - 2782 |
| a | 12.8925 ± 0.0004 Å |
| b | 7.8461 ± 0.0002 Å |
| c | 15.2747 ± 0.0005 Å |
| α | 90° |
| β | 100.851 ± 0.003° |
| γ | 90° |
| Cell volume | 1517.5 ± 0.08 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.041 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.098 |
| Weighted residual factors for all reflections included in the refinement | 0.1026 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284162 (current) | 2023-06-05 | cif/ Updating files of 1568765, 1568766, 1568767, 1568768 Original log message: Adding full bibliography for 1568765--1568768.cif. |
1568765.cif |
| 282215 | 2023-04-04 | cif/ Adding structures of 1568765, 1568766, 1568767, 1568768 via cif-deposit CGI script. |
1568765.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.