Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241591
Preview
| Coordinates | 2241591.cif |
|---|---|
| Structure factors | 2241591.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-9-(4-Nitrobenzylidene)-8,9-dihydropyrido[2,3-<i>d</i>]pyrrolo[1,2-<i>a</i>]pyrimidin-5(7<i>H</i>)-one |
|---|---|
| Formula | C17 H12 N4 O3 |
| Calculated formula | C17 H12 N4 O3 |
| SMILES | O=c1n2c(nc3ncccc13)C(=C\c1ccc(N(=O)=O)cc1)\CC2 |
| Title of publication | Crystal structure of (<i>E</i>)-9-(4-nitrobenzylidene)-8,9-dihydropyrido[2,3-<i>d</i>]pyrrolo[1,2-<i>a</i>]pyrimidin-5(7<i>H</i>)-one |
| Authors of publication | Khodjaniyazov, Khamid U.; Ashurov, Jamshid M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 4 |
| Pages of publication | 452 - 455 |
| a | 7.1755 ± 0.0003 Å |
| b | 11.5855 ± 0.0003 Å |
| c | 17.2515 ± 0.0005 Å |
| α | 90° |
| β | 90.36 ± 0.003° |
| γ | 90° |
| Cell volume | 1434.12 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.076 |
| Residual factor for significantly intense reflections | 0.0571 |
| Weighted residual factors for significantly intense reflections | 0.161 |
| Weighted residual factors for all reflections included in the refinement | 0.1751 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181916 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241591.cif 2241591.hkl |
| 177594 | 2016-03-05 | cif/ hkl/ Adding structures of 2241591 via cif-deposit CGI script. |
2241591.cif 2241591.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.