Information card for entry 4034727

Structure parameters

• Formula: C16 H13 N3 O2
• Calculated formula: C16 H13 N3 O2
• SMILES: OC(c1cnccc1)C(=C)c1onc(n1)c1ccccc1
• Title of publication: Vinyl-1,2,4-oxadiazoles Behave as Nucleophilic Partners in Morita-Baylis-Hillman Reactions.
• Authors of publication: Fernandes, Fábio S; Rodrigues, Jr, Manoel T; Zeoly, Lucas A.; Conti, Caroline; Angolini, Célio F F; Eberlin, Marcos Nogueira; Coelho, Fernando
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 24
• Pages of publication: 15118 - 15127
• a: 18.3985 ± 0.0009 Å
• b: 5.7117 ± 0.0002 Å
• c: 13.6214 ± 0.0006 Å
• α: 90°
• β: 106.615 ± 0.001°
• γ: 90°
• Cell volume: 1371.66 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0556
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0608
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No