Information card for entry 7245528

Structure parameters

• Formula: C14 H15 N O2
• Calculated formula: C14 H15 N O2
• SMILES: O=C(OC)c1c([nH]c(c1C)c1ccccc1)C
• Title of publication: Divergent copper-catalyzed syntheses of 3-carboxylpyrroles and 3-cyanofurans from O-acetyl oximes and β-ketoesters/nitriles
• Authors of publication: Almaraz-Ortiz, Wilfrido E.; Ramos Orea, Aldahir; Casadiego-Díaz, Oscar; Reyes-Salgado, Agustín; Mejía-Galindo, Arturo; Torres-Ochoa, Rubén O.
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 41
• Pages of publication: 26673 - 26679
• a: 7.5726 ± 0.0001 Å
• b: 12.6658 ± 0.0002 Å
• c: 12.7853 ± 0.0002 Å
• α: 90°
• β: 92.774 ± 0.001°
• γ: 90°
• Cell volume: 1224.84 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0498
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No