Information card for entry 7129121

Structure parameters

• Formula: C18 H17 F3 N2 O2
• Calculated formula: C18 H17 F3 N2 O2
• SMILES: c1ccccc1[C@](C(F)(F)F)(CC(=O)/C=N/N(C)c1ccccc1)O
• Title of publication: Asymmetric cross-aldol reaction of α-keto hydrazones and α,β-unsaturated γ-keto hydrazones with trifluoromethyl ketones
• Authors of publication: Alberca, Saul; Matador, Esteban; Iglesias-Sigüenza, Javier; Retamosa, Maria de Gracia; Fernández, Rosario; Lassaletta, Jose M.; Monge, David
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 11.0402 ± 0.0005 Å
• b: 6.9374 ± 0.0003 Å
• c: 11.4994 ± 0.0005 Å
• α: 90°
• β: 109.836 ± 0.002°
• γ: 90°
• Cell volume: 828.49 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 0.663
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No