Information card for entry 7160564

Structure parameters

• Formula: C20 H16 N4 O5
• Calculated formula: C20 H16 N4 O5
• Title of publication: An asymmetric and theoretical approach to the Morita-Baylis-Hillman reaction using vinyl-1,2,4-oxadiazoles as nucleophiles.
• Authors of publication: Chagas, Thaynan A. B.; Piscelli, Bruno A.; Santos, Hugo; Lima, Sâmia R; Cormanich, Rodrigo A.; Fernandes, Fábio S; Coelho, Fernando
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 24
• Pages of publication: 5872 - 5881
• a: 14.6389 ± 0.0004 Å
• b: 14.5769 ± 0.0004 Å
• c: 17.9618 ± 0.0004 Å
• α: 90°
• β: 99.955 ± 0.001°
• γ: 90°
• Cell volume: 3775.16 ± 0.17 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 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: 0.0417
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No