Information card for entry 7120189

Structure parameters

• Formula: C15 H17 N O5
• Calculated formula: C15 H17 N O5
• SMILES: N(C(C)=C(C(=O)OC)C(=O)OC)c1ccc(C(=O)C)cc1
• Title of publication: Palladium-catalyzed oxidative carbonylation of N-aryl enamino esters with CO and alcohols: synthesis of N-aryl aminomethylenemalonates
• Authors of publication: Chen, Ming; Yu, Le; Ren, Zhi-Hui; Wang, Yao-Yu; Guan, Zheng-Hui
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 8.385 ± 0.002 Å
• b: 7.23 ± 0.002 Å
• c: 23.546 ± 0.007 Å
• α: 90°
• β: 91.54 ± 0.006°
• γ: 90°
• Cell volume: 1426.9 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0675
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No