Information card for entry 7104330

Structure parameters

• Formula: C23 H22 B N O2
• Calculated formula: C23 H22 B N O2
• SMILES: c1cccc2c1cc1ccccc1c2CN(C)Cc1ccccc1B(O)O
• Title of publication: Catechol boronate formation and its electrochemical oxidation.
• Authors of publication: Zhang, Lu; Kerszulis, Justin A; Clark, Ronald J; Ye, Tao; Zhu, Lei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 16
• Pages of publication: 2151 - 2153
• a: 9.8636 ± 0.0013 Å
• b: 12.478 ± 0.0016 Å
• c: 15.734 ± 0.002 Å
• α: 90°
• β: 98.544 ± 0.002°
• γ: 90°
• Cell volume: 1915 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No