Information card for entry 7059220

Structure parameters

• Formula: C21 H16 Cl N O3 S
• Calculated formula: C21 H16 Cl 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: 13.7952 ± 0.0007 Å
• b: 7.584 ± 0.0004 Å
• c: 20.2728 ± 0.0009 Å
• α: 90°
• β: 62.896 ± 0.003°
• γ: 90°
• Cell volume: 1888.07 ± 0.17 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No