Information card for entry 4029880

Structure parameters

• Formula: C27 H22 B N O
• Calculated formula: C27 H22 B N O
• SMILES: c12ccc(cc1C=C(c1ccccc1)B(N2Cc1ccccc1)O)c1ccccc1
• Title of publication: Accessing 2,1-Borazaronaphthols: Self-Arylation of 1-Alkyl-2-aryl-3-bromo-2,1-borazaronaphthalenes.
• Authors of publication: Molander, Gary A.; Wisniewski, Steven R.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 17
• Pages of publication: 8339 - 8347
• a: 29.4 ± 0.0016 Å
• b: 5.6484 ± 0.0003 Å
• c: 23.9962 ± 0.0015 Å
• α: 90°
• β: 97.043 ± 0.002°
• γ: 90°
• Cell volume: 3954.8 ± 0.4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No