Information card for entry 4514877

Structure parameters

• Formula: C27 H31 O2 Si
• Calculated formula: C27 H31 O2 Si
• SMILES: [Si](C#Cc1oc2c(c1c1c(cccc1C)C=O)cccc2)(C(C)C)(C(C)C)C(C)C
• Title of publication: Enantioselective Synthesis of Atropisomers Featuring Pentatomic Heteroaromatics by Pd-Catalyzed C‒H Alkynylation
• Authors of publication: Zhang, Shuo; Yao, Qi-Jun; Liao, Gang; Li, Xin; Li, Han; Chen, Hao-Ming; Hong, Xin; Shi, Bing-Feng
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 3
• Pages of publication: 1956
• a: 27.6888 ± 0.0008 Å
• b: 8.415 ± 0.0003 Å
• c: 21.6977 ± 0.0007 Å
• α: 90°
• β: 90.427 ± 0.003°
• γ: 90°
• Cell volume: 5055.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1942
• Weighted residual factors for all reflections included in the refinement: 0.2152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No