Information card for entry 7250782

Structure parameters

• Formula: C22 H17 N3 O5 S
• Calculated formula: C22 H17 N3 O5 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: 9.6442 ± 0.0008 Å
• b: 10.376 ± 0.0009 Å
• c: 11.0944 ± 0.0009 Å
• α: 117.344 ± 0.003°
• β: 104.347 ± 0.003°
• γ: 90.546 ± 0.003°
• Cell volume: 945.53 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No