Information card for entry 7059226

Structure parameters

• Formula: C42 H32 Br2 N2 O6 S2
• Calculated formula: C42 H32 Br2 N2 O6 S2
• Title of publication: On the in silico and in vitro anticancer activity of sulfonamide chalcones: potential JNKK3 inhibitors
• Authors of publication: Custodio, Jean M. F.; Moura, Andrea F.; de Moraes, Manoel O.; Perez, Caridad N.; Napolitano, Hamilton B.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 8
• Pages of publication: 3294 - 3309
• a: 8.5051 ± 0.0009 Å
• b: 12.1557 ± 0.0015 Å
• c: 19.52 ± 0.002 Å
• α: 101.955 ± 0.004°
• β: 99.056 ± 0.004°
• γ: 92.558 ± 0.004°
• Cell volume: 1943.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No