Information card for entry 7061658

Structure parameters

• Common name: dihydroquinolinones
• Chemical name: (E)-3-(4-bromobenzylidene)-2-(2-methoxyphenyl)-2,3-dihydro-1-(phenylsulfo-nyl)quinolin-4(1H)-one
• Formula: C29 H22 Br N O4 S
• Calculated formula: C29 H22 Br N O4 S
• SMILES: Brc1ccc(cc1)/C=C/1C(N(S(=O)(=O)c2ccccc2)c2c(C1=O)cccc2)c1ccccc1OC
• Title of publication: Molecular modeling and nonlinear optical properties of new isostructural halogenated dihydroquinolinones
• Authors of publication: Sallum, Loide O.; Valverde, Clodoaldo; Andrade, Igor L.; D’Oliveira, Giulio D. C.; Perez, Caridad N.; Camargo, Ademir J.; Osório, Francisco A. P.; Fonseca, Tertius L.; Napolitano, Hamilton B.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 29
• Pages of publication: 14192 - 14204
• a: 10.6875 ± 0.0016 Å
• b: 20.073 ± 0.003 Å
• c: 22.491 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4825 ± 1.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No