Information card for entry 4514879

Structure parameters

• Formula: C32 H33 N O Si
• Calculated formula: C32 H33 N O Si
• SMILES: [Si](C#Cc1cc2c3c4c(cc2)cccc4ccc3c1n1c(C=O)ccc1)(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: 7.3547 ± 0.0003 Å
• b: 43.2835 ± 0.0016 Å
• c: 8.7345 ± 0.0004 Å
• α: 90°
• β: 93.821 ± 0.004°
• γ: 90°
• Cell volume: 2774.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1021
• Residual factor for significantly intense reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.2395
• Weighted residual factors for all reflections included in the refinement: 0.2692
• 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