Information card for entry 7102383

Structure parameters

• Formula: C20 H18 F3 N3 O5
• Calculated formula: C20 H18 F3 N3 O5
• SMILES: c1(ccccc1/N=C(\C(F)(F)F)[C@](C#N)(Cc1ccco1)C(=O)OC(C)(C)C)N(=O)=O
• Title of publication: Enantioselective organocatalytic substitution of alpha-cyanoacetates on imidoyl chlorides‒synthesis of optically active ketimines.
• Authors of publication: Santoro, Stefano; Poulsen, Thomas B; Jørgensen, Karl Anker
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 48
• Pages of publication: 5155 - 5157
• a: 8.2352 ± 0.0004 Å
• b: 14.0673 ± 0.0005 Å
• c: 17.2845 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2002.36 ± 0.15 ų
• Cell temperature: 91 ± 1 K
• Ambient diffraction temperature: 91 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No