Information card for entry 1546409

Structure parameters

• Formula: C32 H40 B N O3 Si
• Calculated formula: C32 H40 B N O3 Si
• SMILES: [Si](Oc1c(c(c(N)c2c1cccc2)c1cccc2ccccc12)B1OC(C(O1)(C)C)(C)C)(C)(C)C(C)(C)C
• Title of publication: Copper-Catalyzed Borylative Cyclization of in Situ Generated o-Allenylaryl Nitriles with Bis(pinacolato)diboron.
• Authors of publication: Xiong, Meijun; Xie, Xin; Liu, Yuanhong
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 3398 - 3401
• a: 20.188 ± 0.003 Å
• b: 10.6143 ± 0.0018 Å
• c: 13.479 ± 0.002 Å
• α: 90°
• β: 91.456 ± 0.004°
• γ: 90°
• Cell volume: 2887.4 ± 0.8 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.168
• Residual factor for significantly intense reflections: 0.0987
• Weighted residual factors for significantly intense reflections: 0.2578
• Weighted residual factors for all reflections included in the refinement: 0.3189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No