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Information card for entry 7053563
Preview
| Coordinates | 7053563.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | N-Pyridin-2-yl-5H-dibenzo(d,f)(1,3)diazepine-6-carboxamide |
|---|---|
| Chemical name | N-Pyridin-2-yl-5H-dibenzo[d,f][1,3]diazepine-6-carboxamide |
| Formula | C19 H14 N4 O |
| Calculated formula | C19 H14 N4 O |
| SMILES | N1=C(Nc2ccccc2c2c1cccc2)C(=O)Nc1ncccc1 |
| Title of publication | Mechanisms of reactions conducted on α-amido-α-aminonitrones, determined based on the structures of their crystalline products and DFT calculations |
| Authors of publication | Trzewik, Bartosz; Seidler, Tomasz; Brocławik, Ewa; Stadnicka, Katarzyna |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2010 |
| Journal volume | 34 |
| Journal issue | 10 |
| Pages of publication | 2220 |
| a | 10.3641 ± 0.0002 Å |
| b | 11.7961 ± 0.0003 Å |
| c | 14.4961 ± 0.0004 Å |
| α | 89.766 ± 0.001° |
| β | 69.834 ± 0.001° |
| γ | 70.166 ± 0.001° |
| Cell volume | 1552.07 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1077 |
| Residual factor for significantly intense reflections | 0.0609 |
| Weighted residual factors for significantly intense reflections | 0.1118 |
| Weighted residual factors for all reflections included in the refinement | 0.1289 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7053563.cif |
| 180089 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/35. |
7053563.cif |
| 93719 | 2014-01-13 | cif/ Adding structures of 7053560, 7053561, 7053562, 7053563 via cif-deposit CGI script. |
7053563.cif |
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Users of the data should acknowledge the original authors of the
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