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Information card for entry 7221835
Preview
| Coordinates | 7221835.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 5e |
|---|---|
| Chemical name | (E)-methyl 2-(4-benzyl-1-(3-(dimethylamino)propyl)-8-nitro-3- oxo-3,4-dihydropyrazino[2,3-b]quinoxalin-2(1H)-ylidene)acetate |
| Formula | C25 H26 N6 O5 |
| Calculated formula | C25 H26 N6 O5 |
| SMILES | O(C(=O)/C=C\1N(c2nc3c(nc2N(C1=O)Cc1ccccc1)ccc(N(=O)=O)c3)CCCN(C)C)C |
| Title of publication | Synthesis of a visibly emissive 9-nitro-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-5-amine scaffold with large stokes shift and live cell imaging |
| Authors of publication | Kanungo, Ajay; Patra, Dipendu; Mukherjee, Sanghamitra; Mahata, Tridib; Maulik, Prakas R.; Dutta, Sanjay |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| Journal volume | 5 |
| Journal issue | 87 |
| Pages of publication | 70958 |
| a | 5.8603 ± 0.0005 Å |
| b | 11.0162 ± 0.0013 Å |
| c | 19.371 ± 0.002 Å |
| α | 76.719 ± 0.007° |
| β | 87.487 ± 0.006° |
| γ | 80.98 ± 0.006° |
| Cell volume | 1202 ± 0.2 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 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 | 0.1671 |
| Residual factor for significantly intense reflections | 0.0558 |
| Weighted residual factors for significantly intense reflections | 0.1352 |
| Weighted residual factors for all reflections included in the refinement | 0.1831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.943 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7221835.cif |
| 153543 | 2015-08-20 | cif/ Adding structures of 7221835, 7221836 via cif-deposit CGI script. |
7221835.cif |
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Users of the data should acknowledge the original authors of the
structural data.