Information card for entry 1554861

Structure parameters

• Formula: C9 H11 B0.75 O2.25
• Calculated formula: C9 H11 B O3
• SMILES: c1ccccc1/C=C(CO)\B(O)O
• Title of publication: Transition-metal-free borylation of propargylic alcohols: structurally variable synthesis in ionic liquid medium
• Authors of publication: Bhavanarushi, Sangepu; Xu, Yin; Khan, Imran; Luo, Zhibin; Liu, Bin; Xie, Jimin
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 1895
• a: 6.4968 ± 0.0013 Å
• b: 22.26 ± 0.005 Å
• c: 7.1909 ± 0.0014 Å
• α: 90°
• β: 116.2 ± 0.03°
• γ: 90°
• Cell volume: 933.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0449
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No