Information card for entry 7242260

Structure parameters

• Common name: Sulfonamide chalcone
• Chemical name: (E)-3-(2-methoxyphenyl)-1-(2-(phenylsulfonylamine)phenyl)prop-2-en-1-one
• Formula: C21 H16 N2 O5 S
• Calculated formula: C21 H16 N2 O5 S
• SMILES: S(=O)(=O)(Nc1c(C(=O)/C=C/c2cc(N(=O)=O)ccc2)cccc1)c1ccccc1
• Title of publication: Second-order nonlinear optical properties of two chalcone derivatives: insights from sum-over-states
• Authors of publication: Custodio, Jean; d'Oliveira, Giulio Demetrius Creazo; Gotardo, Fernando; Cocca, Leandro; Boni, Leonardo De; Perez, Caridad; Napolitano, Hamilton; Osório, Francisco; Valverde, Clodoaldo
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2021
• a: 14.0149 ± 0.0016 Å
• b: 7.6562 ± 0.0009 Å
• c: 18.38 ± 0.002 Å
• α: 90°
• β: 101.242 ± 0.004°
• γ: 90°
• Cell volume: 1934.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• 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: 0.0857
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No