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Information card for entry 7227941
Preview
| Coordinates | 7227941.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Isoquinoline |
|---|---|
| Chemical name | 4-Carbomethoxy-7-(4-chlorophenylamino)-6-bromo-1,3-dimethyl-5,8-dioxo-5,8-dihydroisoquinoline |
| Formula | C19 H14 Br Cl N2 O4 |
| Calculated formula | C19 H14 Br Cl N2 O4 |
| SMILES | BrC1=C(Nc2ccc(Cl)cc2)C(=O)c2c(C1=O)c(C(=O)OC)c(nc2C)C |
| 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 | 14.56 ± 0.003 Å |
| b | 10.207 ± 0.002 Å |
| c | 25.11 ± 0.005 Å |
| α | 90° |
| β | 102.18 ± 0.03° |
| γ | 90° |
| Cell volume | 3647.7 ± 1.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0987 |
| Residual factor for significantly intense reflections | 0.0507 |
| Weighted residual factors for significantly intense reflections | 0.1128 |
| Weighted residual factors for all reflections included in the refinement | 0.1283 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.938 |
| 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. |
7227941.cif |
| 194557 | 2017-03-28 | cif/ Adding structures of 7227940, 7227941 via cif-deposit CGI script. |
7227941.cif |
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Users of the data should acknowledge the original authors of the
structural data.