Information card for entry 7152370

Structure parameters

• Formula: C14 H17 N O2
• Calculated formula: C14 H17 N O2
• SMILES: O1C(=O)N(C(=C)C1(C)C)c1c(ccc(c1)C)C
• Title of publication: Facial selectivity induced by N-aryl atropisomerism in benzonitrile oxide cycloadditions with 4-methylene-2-oxazolidinones.
• Authors of publication: Harding, Sarah L.; Savage, G. Paul
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 24
• Pages of publication: 4759 - 4766
• a: 9.9538 ± 0.0003 Å
• b: 14.0904 ± 0.0004 Å
• c: 9.3597 ± 0.0003 Å
• α: 90°
• β: 105.647 ± 0.003°
• γ: 90°
• Cell volume: 1264.08 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0574
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No