Information card for entry 1547094

Structure parameters

• Formula: C36 H48 B N O5 Si
• Calculated formula: C36 H48 B N O5 Si
• SMILES: [Si](Oc1c2c(cccc2)c(NC(=O)OCc2ccccc2)c(c1B1OC(C)(C)C(O1)(C)C)C1=CCCCC1)(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: 7.2437 ± 0.0012 Å
• b: 15.956 ± 0.003 Å
• c: 15.979 ± 0.003 Å
• α: 93.5 ± 0.004°
• β: 95.99 ± 0.004°
• γ: 100.034 ± 0.004°
• Cell volume: 1802.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1802
• Residual factor for significantly intense reflections: 0.1021
• Weighted residual factors for significantly intense reflections: 0.2993
• Weighted residual factors for all reflections included in the refinement: 0.3626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No