Information card for entry 1571217

Structure parameters

• Formula: C18 H16 F3 N O5
• Calculated formula: C18.001 H16 F3.0015 N O5.001
• Title of publication: A transaminase-mediated aldol reaction and applications in cascades to styryl pyridines.
• Authors of publication: Wang, Yu; Li, Yiwen; Ni, Yeke; Bučar, Dejan-Krešimir; Dalby, Paul A.; Ward, John M.; Jeffries, Jack W. E.; Hailes, Helen C.
• Journal of publication: Catalysis science & technology
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 2390 - 2399
• a: 4.3844 ± 0.0001 Å
• b: 16.88 ± 0.0003 Å
• c: 23.4788 ± 0.0004 Å
• α: 90°
• β: 91.0715 ± 0.0019°
• γ: 90°
• Cell volume: 1737.33 ± 0.06 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No