Information card for entry 2243361

Structure parameters

• Chemical name: <i>N</i>-[(<i>Z</i>)-2-(2<i>H</i>-1,3,2-Benzodioxaborol-2-yl)-2-phenylethenyl]-<i>N</i>-(propan-2-yl)aniline
• Formula: C23 H22 B N O2
• Calculated formula: C23 H22 B N O2
• SMILES: O1c2ccccc2OB1/C(=C/N(C(C)C)c1ccccc1)c1ccccc1
• Title of publication: Structure of a push‒pull olefin prepared by ynamine hydroboration with a borandiol ester
• Authors of publication: Gubler, Joël; Chen, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• Pages of publication: 710 - 714
• a: 17.854 ± 0.0011 Å
• b: 11.5361 ± 0.0006 Å
• c: 18.5366 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3817.9 ± 0.4 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes