Information card for entry 1517072

Structure parameters

• Formula: C20 H22
• Calculated formula: C20 H22
• SMILES: c1(ccccc1)C1=C(c2ccc(cc2)C)CCC1(C)C
• Title of publication: Cu-Catalyzed Arylcarbocyclization of Alkynes with Diaryliodonium Salts through C-C Bond Formation on Inert C(sp3)-H Bond.
• Authors of publication: Peng, Jing; Chen, Chao; Chen, Junjie; Su, Xiang; Xi, Chanjuan; Chen, Hui
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 14
• Pages of publication: 3776
• a: 5.9388 ± 0.0012 Å
• b: 12.164 ± 0.002 Å
• c: 21.118 ± 0.004 Å
• α: 90°
• β: 97.72 ± 0.03°
• γ: 90°
• Cell volume: 1511.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 2
• 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: 0.0871
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.2191
• Weighted residual factors for all reflections included in the refinement: 0.2614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No