Information card for entry 7063305

Structure parameters

• Formula: C15 H15 F N2 O S
• Calculated formula: C15 H15 F N2 O S
• 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: 13.8056 ± 0.0006 Å
• b: 8.4418 ± 0.0005 Å
• c: 11.6065 ± 0.0006 Å
• α: 90°
• β: 94.293 ± 0.003°
• γ: 90°
• Cell volume: 1348.87 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0915
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No