Information card for entry 1542759

Structure parameters

• Chemical name: (E)-5-benzylideneoxazolidin-2-one
• Formula: C10 H9 N O2
• Calculated formula: C10 H9 N O2
• SMILES: O1C(=O)NCC\1=C/c1ccccc1
• 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: 7.498 ± 0.0002 Å
• b: 5.69208 ± 0.00016 Å
• c: 19.4188 ± 0.0005 Å
• α: 90°
• β: 90.668 ± 0.003°
• γ: 90°
• Cell volume: 828.72 ± 0.04 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.0435
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No