Information card for entry 7152369

Structure parameters

• Formula: C19 H16 Cl2 N2 O3
• Calculated formula: C19 H16 Cl2 N2 O3
• SMILES: Clc1cc(N2C3(ON=C(C3)c3ccccc3)C(OC2=O)(C)C)ccc1Cl
• 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: 29.5615 ± 0.001 Å
• b: 12.2972 ± 0.0003 Å
• c: 10.5852 ± 0.0004 Å
• α: 90°
• β: 110.902 ± 0.004°
• γ: 90°
• Cell volume: 3594.7 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No