Information card for entry 1529211

Structure parameters

• Formula: C16 H11 N O2
• Calculated formula: C16 H11 N O2
• SMILES: O=c1oc(nc(c2ccccc2)c1)c1ccccc1
• Title of publication: Gold-catalyzed formal [4π + 2π]-cycloadditions of propiolate derivatives with unactivated nitriles
• Authors of publication: Karad, Somnath Narayan; Chung, Wei-Kang; Liu, Rai-Shung
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 5964
• a: 15.281 ± 0.004 Å
• b: 3.8302 ± 0.0009 Å
• c: 24.754 ± 0.004 Å
• α: 90°
• β: 125.705 ± 0.011°
• γ: 90°
• Cell volume: 1176.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0897
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.2014
• Weighted residual factors for all reflections included in the refinement: 0.2162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No