Information card for entry 7121562

Structure parameters

• Formula: C14 H10 N2 O2
• Calculated formula: C14 H10 N2 O2
• SMILES: o1nc(nc1Oc1ccccc1)c1ccccc1
• Title of publication: Tuning chemoselectivity in O-/N-arylation of 3-aryl-1,2,4-oxadiazolones with ortho-(trimethylsilyl)phenyl triflates via aryne insertion.
• Authors of publication: Zhou, Lijing; Li, Hongji; Zhang, Wenge; Wang, Lei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 38
• Pages of publication: 4822 - 4825
• a: 14.66 ± 0.003 Å
• b: 5.7506 ± 0.0012 Å
• c: 14.623 ± 0.003 Å
• α: 90°
• β: 109.41 ± 0.03°
• γ: 90°
• Cell volume: 1162.7 ± 0.5 ų
• Cell temperature: 289 ± 2 K
• Ambient diffraction temperature: 289 ± 2 K
• Number of distinct elements: 4
• 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: 0.0578
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No