Information card for entry 4028467

Structure parameters

• Formula: C25 H24 F6 N2 O3
• Calculated formula: C25 H24 F6 N2 O3
• SMILES: FC(F)(F)c1cc(C(=O)N([C@H]2C[C@@H]2C(=O)N2CCOCC2)CCc2ccccc2)cc(c1)C(F)(F)F.FC(F)(F)c1cc(C(=O)N([C@@H]2C[C@H]2C(=O)N2CCOCC2)CCc2ccccc2)cc(c1)C(F)(F)F
• Title of publication: Formal Substitution of Bromocyclopropanes with Nitrogen Nucleophiles
• Authors of publication: Joseph E. Banning; Jacob Gentillon; Pavel G. Ryabchuk; Anthony R. Prosser; Andrew Rogers; Andrew Edwards; Andrew Holtzen; Ivan A. Babkov; Marina Rubina; Michael Rubin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 7601 - 7616
• a: 15.679 ± 0.009 Å
• b: 16.496 ± 0.01 Å
• c: 8.969 ± 0.005 Å
• α: 90°
• β: 95.185 ± 0.011°
• γ: 90°
• Cell volume: 2310 ± 2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1127
• Residual factor for significantly intense reflections: 0.0893
• Weighted residual factors for significantly intense reflections: 0.2258
• Weighted residual factors for all reflections included in the refinement: 0.2443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No