Information card for entry 4131125

Structure parameters

• Formula: C22 H18
• Calculated formula: C22 H18
• SMILES: c1(ccc(cc1)C(=C=Cc1ccccc1)C)c1ccccc1
• Title of publication: Enantioselective Synthesis of Trisubstituted Allenes via Cu(I)-Catalyzed Coupling of Diazoalkanes with Terminal Alkynes.
• Authors of publication: Chu, Wen-Dao; Zhang, Lei; Zhang, Zhikun; Zhou, Qi; Mo, Fanyang; Zhang, Yan; Wang, Jianbo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 44
• Pages of publication: 14558 - 14561
• a: 8.28575 ± 0.00009 Å
• b: 5.58198 ± 0.00005 Å
• c: 17.4221 ± 0.0002 Å
• α: 90°
• β: 103.183 ± 0.0012°
• γ: 90°
• Cell volume: 784.551 ± 0.015 ų
• Cell temperature: 100.1 ± 0.2 K
• Ambient diffraction temperature: 100.1 ± 0.2 K
• Number of distinct elements: 2
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No