Information card for entry 1551408

Structure parameters

• Formula: C22 H18 O2
• Calculated formula: C22 H18 O2
• SMILES: C[C@]12C=CC(=O)C[C@H]1C(=C\C#Cc1ccc3c(c1)cccc3)/CO2
• Title of publication: Hydroalkynylative cyclization of 1,6-enynes with terminal alkynes
• Authors of publication: Teng, Qi; Thirupathi, Nuligonda; Tung, Chen-Ho; Xu, Zhenghu
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 8.217 ± 0.0002 Å
• b: 7.7716 ± 0.0002 Å
• c: 13.2349 ± 0.0003 Å
• α: 90°
• β: 90.843 ± 0.002°
• γ: 90°
• Cell volume: 845.08 ± 0.04 ų
• Cell temperature: 172.99 ± 0.1 K
• Ambient diffraction temperature: 172.99 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No