Information card for entry 1542760

Structure parameters

• Chemical name: Methyl (E)-4-[1-(3-benzyl-2-oxooxazolidin-5-ylidene)ethyl]benzoate
• Formula: C20 H19 N O4
• Calculated formula: C20 H19 N O4
• SMILES: O1C(=O)N(CC\1=C(c1ccc(cc1)C(=O)OC)\C)Cc1ccccc1
• Title of publication: Palladium-catalyzed incorporation of atmospheric CO2: efficient synthesis of functionalized oxazolidinones
• Authors of publication: García-Domínguez, Patricia; Fehr, Lorenz; Rusconi, Giulia; Nevado, Cristina
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 3914
• a: 12.43088 ± 0.00018 Å
• b: 15.8294 ± 0.0002 Å
• c: 18.0723 ± 0.0003 Å
• α: 92.4918 ± 0.0012°
• β: 101.882 ± 0.0012°
• γ: 100.546 ± 0.0012°
• Cell volume: 3408.97 ± 0.09 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No