Information card for entry 4514878

Structure parameters

• Formula: C30 H32 O S Si
• Calculated formula: C30 H32 O S Si
• SMILES: s1c2ccccc2c(c1C=O)c1c(ccc2c1cccc2)C#C[Si](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: 10.8692 ± 0.0003 Å
• b: 13.9222 ± 0.0004 Å
• c: 17.5154 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2650.49 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No