Information card for entry 1555334

Structure parameters

• Formula: C34 H20 F4 N2 O4
• Calculated formula: C34 H20 F4 N2 O4
• SMILES: Fc1c(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2c4c([C@H]3C=C2)c2c(cc4)[C@@H]3C=C[C@H]2[C@@H]2[C@H]3C(=O)N(C2=O)c2c(F)cccc2F)c(F)ccc1.Fc1c(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4c([C@@H]3C=C2)c2c(cc4)[C@H]3C=C[C@@H]2[C@H]2[C@@H]3C(=O)N(C2=O)c2c(F)cccc2F)c(F)ccc1
• Title of publication: Lewis Acid Assisted Diels-Alder Reaction with Regio- and Stereoselectivity: Anti-1,4-Adducts with Rigid Scaffolds and Their Application in Explosives Sensing.
• Authors of publication: Chen, Qi; Chen, Hao; Meng, Xiao; Ma, Yuguo
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 20
• Pages of publication: 5016 - 5019
• a: 17.755 ± 0.005 Å
• b: 9.629 ± 0.003 Å
• c: 15.724 ± 0.006 Å
• α: 90°
• β: 99.347 ± 0.006°
• γ: 90°
• Cell volume: 2652.5 ± 1.5 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• 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: 0.0618
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No