Information card for entry 1542758

Structure parameters

• Chemical name: (E)-3-Benzyl-5-benzylideneoxazolidin-2-one
• Formula: C17.5 H16 Cl N O2
• Calculated formula: C17 H15 N O2
• SMILES: O1C(=O)N(CC\1=C/c1ccccc1)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: 5.98282 ± 0.00012 Å
• b: 11.5033 ± 0.0003 Å
• c: 22.3942 ± 0.0004 Å
• α: 83.2783 ± 0.0017°
• β: 89.5639 ± 0.0015°
• γ: 85.3431 ± 0.0017°
• Cell volume: 1525.57 ± 0.06 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No