Information card for entry 4105524

Structure parameters

• Formula: C16 H13 N O
• Calculated formula: C16 H13 N O
• SMILES: o1c(ncc1c1ccccc1)c1ccc(cc1)C
• 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: 5.8955 ± 0.0008 Å
• b: 7.4844 ± 0.001 Å
• c: 28.011 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1236 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No