Information card for entry 4128659

Structure parameters

• Formula: C17 H20 B N O2
• Calculated formula: C17 H20 B N O2
• SMILES: O1C(C(OB1c1c2c(n(c1)CC#C)cccc2)(C)C)(C)C
• Title of publication: Isodesmic C-H Borylation: Perspectives and Proof of Concept of Transfer Borylation Catalysis.
• Authors of publication: Rochette, Étienne; Desrosiers, Vincent; Soltani, Yashar; Fontaine, Frédéric-Georges
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 31
• Pages of publication: 12305 - 12311
• a: 27.4401 ± 0.0011 Å
• b: 7.2038 ± 0.0003 Å
• c: 15.7216 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3107.7 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0969
• Residual factor for significantly intense reflections: 0.0964
• Weighted residual factors for significantly intense reflections: 0.245
• Weighted residual factors for all reflections included in the refinement: 0.2458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No