Information card for entry 1548568

Structure parameters

• Chemical name: Bis(3,4,5-trifluorophenyl)-borinic acid benzylamine-4'-phenylbutanoate
• Formula: C29 H24 B F6 N O2
• Calculated formula: C29 H24 B F6 N O2
• SMILES: Fc1cc(cc(F)c1F)[B](OC(=O)CCCc1ccccc1)([NH2]Cc1ccccc1)c1cc(F)c(F)c(F)c1
• Title of publication: Mechanistic insights into boron-catalysed direct amidation reactions.
• Authors of publication: Arkhipenko, Sergey; Sabatini, Marco T.; Batsanov, Andrei S.; Karaluka, Valerija; Sheppard, Tom D.; Rzepa, Henry S.; Whiting, Andrew
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 1058 - 1072
• a: 10.014 ± 0.0003 Å
• b: 11.7859 ± 0.0004 Å
• c: 23.0748 ± 0.0007 Å
• α: 103.818 ± 0.0008°
• β: 98.0649 ± 0.001°
• γ: 96.9376 ± 0.0009°
• Cell volume: 2584.47 ± 0.14 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0608
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1578
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No