Information card for entry 7061315

Structure parameters

• Formula: C21 H15 Cl4 Cu N O3
• Calculated formula: C21 H15 Cl4 Cu N O3
• SMILES: [Cu]12(Cl)([O]=C(c3ccccc3)c3cc(Cl)ccc3[N]2=Cc2c(c(Cl)cc(Cl)c2)O1)[OH]C
• Title of publication: Synthesis and characterization of novel copper(ii) complexes as potential drug candidates against SARS-CoV-2 main protease
• Authors of publication: Kumar, Sunil; Choudhary, Mukesh
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 10
• Pages of publication: 4911 - 4926
• a: 15.311 ± 0.004 Å
• b: 15.311 ± 0.004 Å
• c: 18.692 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4382 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 80
• Hermann-Mauguin space group symbol: I 41
• Hall space group symbol: I 4bw
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No