Information card for entry 7157760

Structure parameters

• Formula: C23 H17 N O
• Calculated formula: C23 H17 N O
• SMILES: O=C(C(=C(c1ccc(cc1)C#N)\C)\c1ccccc1)c1ccccc1
• Title of publication: Copper-catalyzed boroacylation of allenes to access tetrasubstituted vinylboronates
• Authors of publication: Shen, Bing-Xue; Min, Xiang-Ting; Hu, Yan-Cheng; Qian, Lei-Lei; Yang, Sa-Na; Wan, Boshun; Chen, Qing-An
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 45
• Pages of publication: 9253 - 9260
• a: 8.8725 ± 0.0004 Å
• b: 11.6847 ± 0.0005 Å
• c: 16.8773 ± 0.0008 Å
• α: 90°
• β: 102.266 ± 0.002°
• γ: 90°
• Cell volume: 1709.77 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.266
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No