Information card for entry 4130507

Structure parameters

• Formula: C32 H39 B N2 O2
• Calculated formula: C32 H39 B N2 O2
• SMILES: O(c1ccc(N(c2ccc(C3N(C=CB(C=3)C(C)(C)C)C(C)(C)C)cc2)c2ccc(OC)cc2)cc1)C
• Title of publication: Synthesis of Functionalized 1,4-Azaborinines by the Cyclization of Di-tert-butyliminoborane and Alkynes.
• Authors of publication: Schäfer, Marius; Beattie, Nicholas A.; Geetharani, K.; Schäfer, Julian; Ewing, William C.; Krahfuß, Mirjam; Hörl, Christian; Dewhurst, Rian D.; Macgregor, Stuart A.; Lambert, Christoph; Braunschweig, Holger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 26
• Pages of publication: 8212 - 8220
• a: 10.05 ± 0.002 Å
• b: 11.146 ± 0.004 Å
• c: 12.973 ± 0.004 Å
• α: 89.147 ± 0.014°
• β: 76.019 ± 0.012°
• γ: 88.928 ± 0.013°
• Cell volume: 1409.8 ± 0.7 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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: 0.0828
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No