Information card for entry 7063303

Structure parameters

• Formula: C15 H15 Cl N2 O Se
• Calculated formula: C15 H15 Cl N2 O Se
• Title of publication: The short route to chalcogenurea-substituted 3a,6-epoxyisoindoles via an intramolecular Diels–Alder furan (IMDAF) reaction. Antibacterial and antifungal activity
• Authors of publication: Mertsalov, Dmitriy F.; Shchevnikov, Dmitriy M.; Lovtsevich, Lala V.; Novikov, Roman A.; Khrustalev, Victor N.; Grigoriev, Mikhail S.; Romanycheva, Anna A.; Shetnev, Anton A.; Bychkova, Olga P.; Trenin, Alexey S.; Zaytsev, Vladimir P.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 29
• Pages of publication: 12947 - 12959
• a: 6.31793 ± 0.00012 Å
• b: 9.33602 ± 0.00018 Å
• c: 23.988 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1414.92 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No