Information card for entry 2207071

Structure parameters

• Chemical name: (Z)-1-Phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2- yl)phenylamino]but-2-en-1-one
• Formula: C22 H26 B N O3
• Calculated formula: C22 H26 B N O3
• SMILES: B1(c2cc(N/C(=C\C(=O)c3ccccc3)C)ccc2)OC(C(O1)(C)C)(C)C
• Title of publication: (<i>Z</i>)-1-Phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenylamino]but-2-en-1-one
• Authors of publication: Andreas Decken; Diane A. Dickie; Paul A. Chapman; Christopher M. Vogels; Stephen A. Westcott
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3147 - o3148
• a: 5.9593 ± 0.0005 Å
• b: 13.4318 ± 0.0012 Å
• c: 14.4116 ± 0.0013 Å
• α: 117.219 ± 0.001°
• β: 92.646 ± 0.002°
• γ: 98.159 ± 0.002°
• Cell volume: 1007.32 ± 0.15 ų
• Cell temperature: 208 ± 1 K
• Ambient diffraction temperature: 208 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes