Information card for entry 7227940

Structure parameters

• 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 ų
• 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