Information card for entry 1548571

Structure parameters

• Chemical name: Bis-(2-chlorophenyl)borinic acid benzylamine-4-phenylbutanoat
• Formula: C29 H28 B Cl2 N O2
• Calculated formula: C29 H28 B Cl2 N O2
• SMILES: Clc1c(cccc1)[B](OC(=O)CCCc1ccccc1)([NH2]Cc1ccccc1)c1c(Cl)cccc1
• 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: 9.2006 ± 0.0002 Å
• b: 11.4729 ± 0.0004 Å
• c: 13.1121 ± 0.0004 Å
• α: 101.57 ± 0.003°
• β: 99.773 ± 0.002°
• γ: 98.085 ± 0.003°
• Cell volume: 1314.22 ± 0.07 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: 0.07
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No