Information card for entry 4105525

Structure parameters

• Formula: C23 H15 N O
• Calculated formula: C23 H15 N O
• SMILES: o1c(c(nc1c1ccccc1)C#Cc1ccccc1)c1ccccc1
• Title of publication: Regioselective Formation of 2,5-Disubstituted Oxazoles Via Copper(I)-Catalyzed Cycloaddition of Acyl Azides and 1-Alkynes
• Authors of publication: Israel Cano; Eleuterio Álvarez; M. Carmen Nicasio; Pedro J. Pérez
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 191 - 193
• a: 14.772 ± 0.009 Å
• b: 6.001 ± 0.004 Å
• c: 19.196 ± 0.009 Å
• α: 90°
• β: 95.31 ± 0.02°
• γ: 90°
• Cell volume: 1694.4 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0942
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1969
• Weighted residual factors for all reflections included in the refinement: 0.2343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No