Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4036995
Preview
| Coordinates | 4036995.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H15 N |
|---|---|
| Calculated formula | C17 H15 N |
| SMILES | CCc1ccc(cc1)c1cnc2c(c1)cccc2 |
| Title of publication | Regioselective Synthesis of C-3-Functionalized Quinolines via Hetero-Diels-Alder Cycloaddition of Azadienes with Terminal Alkynes. |
| Authors of publication | Saunthwal, Rakesh K.; Patel, Monika; Verma, Akhilesh K. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 15 |
| Pages of publication | 6563 - 6572 |
| a | 5.7496 ± 0.0005 Å |
| b | 14.9245 ± 0.0015 Å |
| c | 15.4463 ± 0.0015 Å |
| α | 99.866 ± 0.009° |
| β | 93.978 ± 0.008° |
| γ | 96.051 ± 0.008° |
| Cell volume | 1293.4 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1587 |
| Residual factor for significantly intense reflections | 0.0805 |
| Weighted residual factors for significantly intense reflections | 0.1942 |
| Weighted residual factors for all reflections included in the refinement | 0.2319 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 235533 (current) | 2019-11-23 | cif/ Adding structures of 4036995 via cif-deposit CGI script. |
4036995.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.