Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241266
Preview
| Coordinates | 2241266.cif |
|---|---|
| Structure factors | 2241266.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(4-Methylpiperazin-1-yl)quinoline-3-carbaldehyde |
|---|---|
| Formula | C15 H17 N3 O |
| Calculated formula | C15 H17 N3 O |
| SMILES | n1c(N2CCN(CC2)C)c(cc2ccccc12)C=O |
| Title of publication | Crystal structure of 2-(4-methylpiperazin-1-yl)quinoline-3-carbaldehyde |
| Authors of publication | Nivedita Desai, R.; Sreenivasa, S.; Naveen, S.; Lokanath, N. K.; Suchetan, P. A.; Aruna Kumar, D. B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | o900 - o901 |
| a | 12.3282 ± 0.0004 Å |
| b | 5.8935 ± 0.0002 Å |
| c | 18.9202 ± 0.0007 Å |
| α | 90° |
| β | 103.591 ± 0.002° |
| γ | 90° |
| Cell volume | 1336.18 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0605 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.1539 |
| Weighted residual factors for all reflections included in the refinement | 0.1623 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181913 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241266.cif 2241266.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2241266.cif 2241266.hkl |
| 169989 | 2015-11-04 | cif/ hkl/ Adding structures of 2241266 via cif-deposit CGI script. |
2241266.cif 2241266.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.