Information card for entry 1568667

Structure parameters

• Formula: C32 H52 B2 N2 O4
• Calculated formula: C32 H52 B2 N2 O4
• SMILES: B1(c2c(c3ccc(B4OC(C(O4)(C)C)(C)C)c(c3cc2)NCC(C)(C)C)NCC(C)(C)C)OC(C(O1)(C)C)(C)C
• Title of publication: Amides as modifiable directing groups in electrophilic borylation.
• Authors of publication: Iqbal, Saqib A.; Uzelac, Marina; Nawaz, Ismat; Wang, Zhongxing; Jones, T. Harri; Yuan, Kang; Millet, Clement R. P.; Nichol, Gary S.; Chotana, Ghayoor Abbas; Ingleson, Michael J.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 14
• Pages of publication: 3865 - 3872
• a: 9.6072 ± 0.0004 Å
• b: 10.0198 ± 0.0004 Å
• c: 10.2726 ± 0.0004 Å
• α: 81.79 ± 0.003°
• β: 67.85 ± 0.004°
• γ: 63.025 ± 0.004°
• Cell volume: 815.76 ± 0.07 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 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: 0.0514
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections included in the refinement: 0.0538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0975
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No