Information card for entry 1513447

Structure parameters

• Formula: C16 H18 N2 O3
• Calculated formula: C16 H18 N2 O3
• SMILES: O[C@@](C)(c1ncccc1)CNC(=O)[C@@H](O)c1ccccc1
• Title of publication: Enantioselective addition of nitromethane to 2-acylpyridine N-oxides. Expanding the generation of quaternary stereocenters with the Henry reaction.
• Authors of publication: Holmquist, Melireth; Blay, Gonzalo; Muñoz, M Carmen; Pedro, José R
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 4
• Pages of publication: 1204 - 1207
• a: 8.891 ± 0.0003 Å
• b: 9.473 ± 0.0002 Å
• c: 9.472 ± 0.0003 Å
• α: 90°
• β: 110.488 ± 0.001°
• γ: 90°
• Cell volume: 747.31 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No