Information card for entry 7119317

Structure parameters

• Chemical name: 41b
• Formula: C25 H19 F N2 O
• Calculated formula: C25 H19 F N2 O
• SMILES: Fc1ccc(C2(CC(=O)Nc3cccc4cccnc34)[C@@H](C[C@@H]2C#C)C#C)cc1
• Title of publication: One-pot synthesis of quaternary carbon centered cyclobutanes via Pd(ii)-catalyzed cascade C(sp(3))-H activations.
• Authors of publication: Yang, Xinglin; Shan, Gang; Yang, Zimo; Huang, Guiyi; Dong, Guoqiang; Sheng, Chunquan; Rao, Yu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 1534 - 1537
• a: 7.2657 ± 0.0002 Å
• b: 15.2058 ± 0.0005 Å
• c: 19.3128 ± 0.0008 Å
• α: 110.971 ± 0.003°
• β: 99.332 ± 0.003°
• γ: 95.705 ± 0.002°
• Cell volume: 1937.08 ± 0.13 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No