Information card for entry 1543340

Structure parameters

• Formula: C28 H30 Cl N O Si
• Calculated formula: C28 H30 Cl N O Si
• SMILES: Clc1cc(c2c(O[Si](C)(C)C(C)(C)C)c3c(cccc3)c(N)c2c2ccccc2)ccc1
• Title of publication: Nickel-catalyzed cyclization of alkyne-nitriles with organoboronic acids involving anti-carbometalation of alkynes
• Authors of publication: Zhang, Xingjie; Xie, Xin; Liu, Yuanhong
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 5815
• a: 20.437 ± 0.009 Å
• b: 16.874 ± 0.008 Å
• c: 7.416 ± 0.004 Å
• α: 90°
• β: 96.712 ± 0.008°
• γ: 90°
• Cell volume: 2540 ± 2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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: 0.1712
• Residual factor for significantly intense reflections: 0.1143
• Weighted residual factors for significantly intense reflections: 0.2462
• Weighted residual factors for all reflections included in the refinement: 0.276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No