Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242148
Preview
| Coordinates | 2242148.cif |
|---|---|
| Structure factors | 2242148.hkl |
| Original IUCr paper | HTML |
| Chemical name | 8-Hydroxy-1,2,3,5,6,7-hexahydropyrido[3,2,1-<i>ij</i>]quinoline-9-carbaldehyde |
|---|---|
| Formula | C13 H15 N O2 |
| Calculated formula | C13 H15 N O2 |
| SMILES | Oc1c2c3N(CCCc3cc1C=O)CCC2 |
| Title of publication | Crystal structure and DFT study of 8-hydroxy-1,2,3,5,6,7-hexahydropyrido[3,2,1-<i>ij</i>]quinoline-9-carbaldehyde |
| Authors of publication | Faizi, Md. Serajul Haque; Dege, Necmi; Malysheva, Maria L. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 5 |
| Pages of publication | 791 - 794 |
| a | 8.546 ± 0.003 Å |
| b | 9.137 ± 0.003 Å |
| c | 13.662 ± 0.004 Å |
| α | 90° |
| β | 95.984 ± 0.006° |
| γ | 90° |
| Cell volume | 1061 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0846 |
| Residual factor for significantly intense reflections | 0.066 |
| Weighted residual factors for significantly intense reflections | 0.1878 |
| Weighted residual factors for all reflections included in the refinement | 0.2305 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199123 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2242148 via cif-deposit CGI script. |
2242148.cif 2242148.hkl |
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.