Information card for entry 1547114

Structure parameters

• Chemical name: 5-(indolin-1-yl)-2-methyl-4-phenyloxazole
• Formula: C18 H16 N2 O
• Calculated formula: C18 H16 N2 O
• SMILES: o1c(N2c3ccccc3CC2)c(nc1C)c1ccccc1
• Title of publication: Mechanistic Pathways in Amide Activation: Flexible Synthesis of Oxazoles and Imidazoles.
• Authors of publication: Di Mauro, Giovanni; Maryasin, Boris; Kaiser, Daniel; Shaaban, Saad; González, Leticia; Maulide, Nuno
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 14
• Pages of publication: 3815 - 3818
• a: 12.1454 ± 0.0005 Å
• b: 7.1266 ± 0.0002 Å
• c: 15.9769 ± 0.0006 Å
• α: 90°
• β: 97.206 ± 0.003°
• γ: 90°
• Cell volume: 1371.96 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0515
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No