Information card for entry 7227941

Structure parameters

• 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 ų
• 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