Information card for entry 7131715

Structure parameters

• Formula: C17 H22 B N O6
• Calculated formula: C17 H22 B N O6
• SMILES: O1Cc2cc(c(cc2C1)[B]12OC(=O)C[N]2(CC(=O)O1)C)C.O=C(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: 13.106 ± 0.0004 Å
• b: 9.9589 ± 0.0003 Å
• c: 13.1775 ± 0.0005 Å
• α: 90°
• β: 91.771 ± 0.004°
• γ: 90°
• Cell volume: 1719.12 ± 0.1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No