Information card for entry 1501894

Structure parameters

• Formula: C25 H20 N2 O3 S
• Calculated formula: C25 H20 N2 O3 S
• SMILES: s1c([C@@H]2ON([C@@H]([C@H]2C(=O)c2n(=O)cccc2)c2ccccc2)c2ccccc2)ccc1
• Title of publication: Highly enantioselective nitrone cycloadditions with 2-alkenoyl pyridine N-oxides catalyzed by Cu(II)-BOX complexes.
• Authors of publication: Barroso, Santiago; Blay, Gonzalo; Muñoz, M Carmen; Pedro, José R
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 402 - 405
• a: 8.007 ± 0.0002 Å
• b: 15.022 ± 0.0006 Å
• c: 17.487 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2103.36 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No