Information card for entry 1516603

Structure parameters

• Formula: C20 H20 B N O
• Calculated formula: C20 H20 B N O
• SMILES: O(c1ccc(/C=C/B2C=CC=CN2Cc2ccccc2)cc1)C
• Title of publication: Rhodium-Catalyzed B-H Activation of 1,2-Azaborines: Synthesis and Characterization of BN Isosteres of Stilbenes.
• Authors of publication: Brown, Alec N.; Zakharov, Lev N.; Mikulas, Tanya; Dixon, David A.; Liu, Shih-Yuan
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 12
• Pages of publication: 3340 - 3343
• a: 23.009 ± 0.004 Å
• b: 5.4564 ± 0.001 Å
• c: 13.699 ± 0.003 Å
• α: 90°
• β: 103.943 ± 0.003°
• γ: 90°
• Cell volume: 1669.2 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0418
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No