Information card for entry 7132959

Structure parameters

• Formula: C17 H14 F N O
• Calculated formula: C17 H14 F N O
• SMILES: Fc1cc2cccnc2c(c1)CC(O)c1ccccc1
• Title of publication: Manganese(I)-catalyzed nucleophilic addition of C(sp³)-H bonds to aldehydes.
• Authors of publication: Liu, Hongxin; Tang, Tingyu; Li, Bin; Wang, Baiquan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 38
• Pages of publication: 5066 - 5069
• a: 12.4495 ± 0.0002 Å
• b: 20.4914 ± 0.0004 Å
• c: 5.0901 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1298.52 ± 0.04 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No