Information card for entry 7060233

Structure parameters

• Formula: C21 H17 F6 N O4 S
• Calculated formula: C21 H17 F6 N O4 S
• Title of publication: Synthesis, X-ray characterization and theoretical study of 3a,6:7,9a-diepoxybenzo[de]isoquinoline derivatives: on the importance of F⋯O interactions
• Authors of publication: Grudova, Mariya V.; Gil, Diego M.; Khrustalev, Victor N.; Nikitina, Eugeniya V.; Sinelshchikova, Anna A.; Grigoriev, Mikhail S.; Kletskov, Alexey V.; Frontera, Antonio; Zubkov, Fedor I.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 46
• Pages of publication: 20167 - 20180
• a: 11.8375 ± 0.0003 Å
• b: 15.1552 ± 0.0004 Å
• c: 10.834 ± 0.0003 Å
• α: 90°
• β: 100.296 ± 0.002°
• γ: 90°
• Cell volume: 1912.32 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0434
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No