Information card for entry 1555332

Structure parameters

• Formula: C24 H15 F2 N O2
• Calculated formula: C24 H15 F2 N O2
• SMILES: Fc1c(N2C(=O)[C@H]3[C@@H]4c5c6ccccc6ccc5[C@H]([C@H]3C2=O)C=C4)c(F)ccc1.Fc1c(N2C(=O)[C@@H]3[C@H]4c5c6ccccc6ccc5[C@@H]([C@@H]3C2=O)C=C4)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: 8.126 ± 0.003 Å
• b: 9.511 ± 0.003 Å
• c: 12.21 ± 0.004 Å
• α: 84.646 ± 0.013°
• β: 78.696 ± 0.012°
• γ: 74.768 ± 0.01°
• Cell volume: 892 ± 0.5 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No