Information card for entry 2243013

Structure parameters

• Common name: (3a<i>R</i>,4<i>S</i>,7<i>R</i>,7a<i>S</i>)-2-[(Perfluoropyridin-4-yl)oxy]-3a,4,7,7a-tetrahydro-4,7-methanoisoindole-1,3-dione
• Formula: C14 H8 F4 N2 O3
• Calculated formula: C14 H8 F4 N2 O3
• SMILES: Fc1nc(F)c(F)c(ON2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)C4)c1F
• Title of publication: Syntheses, crystal structures and Hirshfeld surface analyses of (3a<i>R</i>,4<i>S</i>,7<i>R</i>,7a<i>S</i>)-2-(perfluoropyridin-4-yl)-3a,4,7,7a-tetrahydro-4,7-methanoisoindole-1,3-dione and (3a<i>R</i>,4<i>S</i>,7<i>R</i>,7a<i>S</i>)-2-[(perfluoropyridin-4-yl)oxy]-3a,4,7,7a-tetrahydro-4,7-methanoisoindole-1,3-dione
• Authors of publication: Peloquin, Andrew J.; Balaich, Gary J.; Iacono, Scott T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 8
• Pages of publication: 1153 - 1157
• a: 12.285 ± 0.006 Å
• b: 5.945 ± 0.003 Å
• c: 17.888 ± 0.008 Å
• α: 90°
• β: 93.44 ± 0.03°
• γ: 90°
• Cell volume: 1304.1 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes