Information card for entry 4030739

Structure parameters

• Formula: C28 H28 B N O
• Calculated formula: C28 H28 B N O
• SMILES: N1(B(c2c(C=C1C(C)(C)C)cc(cc2)C)C#Cc1ccc(OC)cc1)c1ccccc1
• Title of publication: Synthesis of 1,2-Borazaronaphthalenes from Imines by Base-Promoted Borylation of C-H bond.
• Authors of publication: Liu, Xinwang; Wu, Pengbo; Li, Jianfeng; Cui, Chunming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 8
• Pages of publication: 3737 - 3744
• a: 10.199 ± 0.002 Å
• b: 10.769 ± 0.002 Å
• c: 12.368 ± 0.003 Å
• α: 98.32 ± 0.03°
• β: 106.48 ± 0.03°
• γ: 111.72 ± 0.03°
• Cell volume: 1161.6 ± 0.6 ų
• Cell temperature: 293.1 K
• Ambient diffraction temperature: 293.1 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: 0.1558
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No