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Information card for entry 7227940
Preview
| Coordinates | 7227940.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Isoquinoline |
|---|---|
| Chemical name | 4-Carbomethoxy-7-(4-chlorophenylamino)-6-bromo-3-bromoethyl-1-methyl-5,8-dioxo-5,8-dihydroisoquinoline |
| Formula | C19 H13 Br2 Cl N2 O4 |
| Calculated formula | C19 H13 Br2 Cl N2 O4 |
| SMILES | BrC1=C(Nc2ccc(cc2)Cl)C(=O)c2c(c(c(nc2C)CBr)C(=O)OC)C1=O |
| Title of publication | Synthesis and antimicrobial evaluation of promising 7-arylamino-5,8-dioxo-5,8-dihydroisoquinoline-4-carboxylates and their halogenated amino compounds for treating Gram-negative bacterial infections |
| Authors of publication | Novais, Juliana S.; Campos, Vinicius R.; Silva, Ana Carolina J. A.; de Souza, Maria C. B. V.; Ferreira, Vitor F.; Keller, Vitor G. L.; Ferreira, Matheus O.; Dias, Flaviana R. F.; Vitorino, Maíra I.; Sathler, Plínio C.; Santana, Marcos V.; Resende, Jackson A. L. C.; Castro, Helena C.; Cunha, Anna C. |
| Journal of publication | RSC Adv. |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 30 |
| Pages of publication | 18311 |
| a | 20.5261 ± 0.001 Å |
| b | 9.0318 ± 0.0005 Å |
| c | 10.5375 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1953.52 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0917 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.1117 |
| Weighted residual factors for all reflections included in the refinement | 0.1267 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation probe | x-ray |
| 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. |
7227940.cif |
| 194557 | 2017-03-28 | cif/ Adding structures of 7227940, 7227941 via cif-deposit CGI script. |
7227940.cif |
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Users of the data should acknowledge the original authors of the
structural data.