Information card for entry 4027739

Structure parameters

• Formula: C12 H11 N O3
• Calculated formula: C12 H11 N O3
• SMILES: o1c(c2ccccc2)c(nc1C)C(=O)OC
• Title of publication: Synthesis of Oxazoles from Enamides via Phenyliodine Diacetate-Mediated Intramolecular Oxidative Cyclization
• Authors of publication: Yunhui Zheng; Xuming Li; Chengfeng Ren; Daisy Zhang-Negrerie; Yunfei Du; Kang Zhao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 10353 - 10361
• a: 13.207 ± 0.003 Å
• b: 8.4523 ± 0.0018 Å
• c: 18.886 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2108.2 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No