Information card for entry 7155294

Structure parameters

• Chemical name: (2-(2-Benzamidophenyl)-4,5-dihydrooxazol-5-yl)methyl acetate
• Formula: C19 H18 N2 O4
• Calculated formula: C19 H18 N2 O4
• SMILES: c1(c(cccc1)NC(=O)c1ccccc1)C1=NCC(COC(=O)C)O1
• Title of publication: Intramolecular oxyacetoxylation of N-allylamides: an expeditious synthesis of oxazolines and oxazines by using a PhI(OAc)2/hydrogen fluoride-pyridine system.
• Authors of publication: Ranjith, Jala; Rajesh, Nomula; Sridhar, Balasubramanian; Radha Krishna, Palakodety
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 42
• Pages of publication: 10074 - 10079
• a: 7.3604 ± 0.0004 Å
• b: 9.3854 ± 0.0006 Å
• c: 12.8395 ± 0.001 Å
• α: 95.461 ± 0.004°
• β: 101.655 ± 0.004°
• γ: 105.055 ± 0.003°
• Cell volume: 828.57 ± 0.1 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1379
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No