Information card for entry 1553452

Structure parameters

• Formula: C19 H17 N O5
• Calculated formula: C19 H17 N O5
• Title of publication: Catalytic one-pot synthesis of 4-(hetero)aryl substituted 5-(2-oxoethyl) oxazol-2(3H)-ones by coupling‒isomerization‒elimination (CIE) sequence
• Authors of publication: Görgen née Boersch, Christina; Lutsenko, Kiril; Merkul, Eugen; Frank, Walter; Müller, Thomas J. J.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 7
• Pages of publication: 887
• a: 13.5013 ± 0.001 Å
• b: 18.6052 ± 0.0013 Å
• c: 13.6121 ± 0.0009 Å
• α: 90°
• β: 106.649 ± 0.008°
• γ: 90°
• Cell volume: 3275.9 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No