Information card for entry 7059227

Structure parameters

• Common name: bromine chalcone
• Chemical name: (E)-3-(2-bromophenyl)-1-(2phenylsulfonylamine)-phenyl)prop-2-en-1-one
• Formula: C21 H16 Br N O3 S
• Calculated formula: C21 H16 Br N O3 S
• 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: 13.8047 ± 0.0012 Å
• b: 7.5462 ± 0.0007 Å
• c: 18.9025 ± 0.0015 Å
• α: 90°
• β: 104.055 ± 0.003°
• γ: 90°
• Cell volume: 1910.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0514
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No