Information card for entry 7131713

Structure parameters

• Formula: C22 H26 B N O6
• Calculated formula: C22 H26 B N O6
• SMILES: O=C1C2(Cc3cc(c(cc3C2)[B]23OC(=O)C[N]3(CC(=O)O2)C)C)C(=O)CC(C1)(C)C
• Title of publication: Synthesis of complex aryl MIDA boronates by Rh-catalyzed [2+2+2] cycloaddition.
• Authors of publication: Halford-McGuff, John M; Cordes, David B.; Watson, Allan J. B.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 50
• Pages of publication: 7759 - 7762
• a: 15.3311 ± 0.0002 Å
• b: 10.06926 ± 0.00011 Å
• c: 13.62417 ± 0.00019 Å
• α: 90°
• β: 101.312 ± 0.0013°
• γ: 90°
• Cell volume: 2062.34 ± 0.05 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No