Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240802
Preview
| Coordinates | 2240802.cif |
|---|---|
| Structure factors | 2240802.hkl |
| Original IUCr paper | HTML |
| Chemical name | (4<i>Z</i>)-4-[(Dimethylamino)methylidene]-3,5-dioxo-2-phenylpyrazolidine-1-carbaldehyde |
|---|---|
| Formula | C13 H13 N3 O3 |
| Calculated formula | C13 H13 N3 O3 |
| SMILES | O=C1N(N(C(=O)C\1=C/N(C)C)C=O)c1ccccc1 |
| Title of publication | Crystal structure of (4<i>Z</i>)-4-[(dimethylamino)methylidene]-3,5-dioxo-2-phenylpyrazolidine-1-carbaldehyde |
| Authors of publication | Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Ahmed, Eman A.; Khodairy, Ahmed |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | o440 - o441 |
| a | 26.4235 ± 0.0009 Å |
| b | 6.1033 ± 0.0002 Å |
| c | 16.8611 ± 0.0006 Å |
| α | 90° |
| β | 113.272 ± 0.001° |
| γ | 90° |
| Cell volume | 2497.96 ± 0.15 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0432 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0987 |
| Weighted residual factors for all reflections included in the refinement | 0.1043 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240802.cif 2240802.hkl |
| 138434 | 2015-06-06 | cif/ hkl/ Adding structures of 2240802 via cif-deposit CGI script. |
2240802.cif 2240802.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.