Information card for entry 7060235

Structure parameters

• Formula: C21 H17 F6 N O4 S
• Calculated formula: C21 H17 F6 N O4 S
• SMILES: S(=O)(=O)(N1C[C@@]23O[C@@H]([C@H]4[C@H]5O[C@](C1)(C(=C5C(F)(F)F)C(F)(F)F)[C@@H]24)C=C3)c1ccc(cc1)C.S(=O)(=O)(N1C[C@]23O[C@H]([C@@H]4[C@@H]5O[C@@](C1)(C(=C5C(F)(F)F)C(F)(F)F)[C@H]24)C=C3)c1ccc(cc1)C
• 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: 9.6619 ± 0.0004 Å
• b: 19.6122 ± 0.0008 Å
• c: 21.623 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4097.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No