Information card for entry 4507776

Structure parameters

• Formula: C13 H15 N O2
• Calculated formula: C13 H15 N O2
• SMILES: O1[C@@H]2CCCC[C@@H]2N(C1=O)c1ccccc1.O1[C@H]2CCCC[C@H]2N(C1=O)c1ccccc1
• Title of publication: Bimetallic Aluminum(salen) Catalyzed Synthesis of Oxazolidinones from Epoxides and Isocyanates
• Authors of publication: Baronsky, Thilo; Beattie, Christopher; Harrington, Ross W.; Irfan, Reyhan; North, Michael; Osende, Javier G.; Young, Carl
• Journal of publication: ACS Catalysis
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 790
• a: 6.5346 ± 0.0006 Å
• b: 8.803 ± 0.0009 Å
• c: 10.4461 ± 0.0011 Å
• α: 85.089 ± 0.009°
• β: 75.857 ± 0.009°
• γ: 68.462 ± 0.009°
• Cell volume: 542 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0597
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1801
• Weighted residual factors for all reflections included in the refinement: 0.1857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No