Information card for entry 1573402

Structure parameters

• Formula: C17 H16 F N O2
• Calculated formula: C17 H16 F N O2
• SMILES: O1C(=O)[C@@](c2ncccc2)(CC[C@H]1c1ccc(F)cc1)C
• Title of publication: Stereodivergent assembly of δ-valerolactones with an azaarene-containing quaternary stereocenter enabled by Cu/Ru relay catalysis.
• Authors of publication: Tian, Kui; Jin, Zhuan; Liu, Xin-Lian; He, Ling; Liu, Hong-Fu; Yu, Pin-Ke; Chang, Xin; Dong, Xiu-Qin; Wang, Chun-Jiang
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 1233 - 1240
• a: 6.4767 ± 0.0001 Å
• b: 15.7755 ± 0.0003 Å
• c: 7.425 ± 0.0002 Å
• α: 90°
• β: 100.19 ± 0.002°
• γ: 90°
• Cell volume: 746.67 ± 0.03 ų
• Cell temperature: 300.2 ± 0.1 K
• Ambient diffraction temperature: 300.2 ± 0.1 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: 0.035
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No