Information card for entry 7063304

Structure parameters

• Formula: C16 H18 N2 O2 Se
• Calculated formula: C16 H18 N2 O2 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: 6.5229 ± 0.0011 Å
• b: 9.1181 ± 0.0015 Å
• c: 24.346 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1448 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0394
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.745 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No