Information card for entry 4128341

Structure parameters

• Formula: C14 H13 F4 N3 O
• Calculated formula: C14 H13 F4 N3 O
• SMILES: Fc1c(Cn2nnc([C@@](O)(CC=C)C(F)F)c2)c(F)ccc1
• Title of publication: Catalytic Enantioselective Addition of an Allyl Group to Ketones Containing a Tri-, a Di-, or a Monohalomethyl Moiety. Stereochemical Control Based on Distinctive Electronic and Steric Attributes of C-Cl, C-Br, and C-F Bonds.
• Authors of publication: Fager, Diana C.; Lee, KyungA; Hoveyda, Amir H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 40
• Pages of publication: 16125 - 16138
• a: 5.3574 ± 0.0002 Å
• b: 9.2902 ± 0.0004 Å
• c: 28.0903 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1398.09 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0285
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No