Information card for entry 7250783

Structure parameters

• Formula: C23 H20 N4 O4 S
• Calculated formula: C23 H20 N4 O4 S
• Title of publication: n → π* and chalcogen bonds in azole-substituted isoindole derivatives: a combined crystallographic and computational study
• Authors of publication: Kolesnik, Irina A.; Potkin, Vladimir I.; Grigoriev, Mikhail S.; Gomila, Rosa M.; Nikitina, Eugeniya V.; Zaytsev, Vladimir P.; Zubkov, Fedor I.; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 37
• Pages of publication: 6155 - 6162
• a: 17.4671 ± 0.0016 Å
• b: 5.1768 ± 0.0005 Å
• c: 21.844 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1975.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No