Information card for entry 1548577

Structure parameters

• Chemical name: Di-2-chlorophenylboronic B-O-B di-2-phenylacetate
• Formula: C28 H22 B2 Cl2 O5
• Calculated formula: C28 H22 B2 Cl2 O5
• SMILES: Clc1c(cccc1)[B]12O[B]([O]=C(O1)Cc1ccccc1)(OC(=[O]2)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: 10.4296 ± 0.0005 Å
• b: 11.147 ± 0.0006 Å
• c: 11.7996 ± 0.0006 Å
• α: 84.748 ± 0.002°
• β: 87.958 ± 0.002°
• γ: 67.5356 ± 0.0019°
• Cell volume: 1262.39 ± 0.11 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0637
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1111
• 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: No