Information card for entry 1553836

Structure parameters

• Formula: C16 H15 N O
• Calculated formula: C16 H15 N O
• SMILES: O=C(N/C(c1ccccc1)=C\c1ccccc1)C
• Title of publication: Synthesis of substituted oxazoles via Pd-catalyzed tandem oxidative cyclization
• Authors of publication: Zhang, Wei; Yu, Wenlong; Yan, Qiangqiang; Liu, Zhanxiang; Zhang, Yuhong
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 12
• Pages of publication: 2428
• a: 6.9086 ± 0.0008 Å
• b: 9.5831 ± 0.0007 Å
• c: 19.453 ± 0.002 Å
• α: 90°
• β: 96.737 ± 0.01°
• γ: 90°
• Cell volume: 1279 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1472
• Residual factor for significantly intense reflections: 0.1365
• Weighted residual factors for significantly intense reflections: 0.3471
• Weighted residual factors for all reflections included in the refinement: 0.3583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.333
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No