Information card for entry 4036949

Structure parameters

• Chemical name: (2S,3R)-4-nitro-2,3-diphenylbutanal
• Formula: C16 H15 N O3
• Calculated formula: C16 H15 N O3
• SMILES: C(=O)[C@H]([C@H](CN(=O)=O)c1ccccc1)c1ccccc1.C(=O)[C@@H]([C@@H](CN(=O)=O)c1ccccc1)c1ccccc1
• Title of publication: Anti-Selective Organocatalytic Michael Addition between Phenylacetaldehyde and Nitrostyrene.
• Authors of publication: Donadío, Lucía Gandolfi; Galetti, Mariana A.; Giorgi, Gianluca; Rasparini, Marcello; Comin, Maria J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 17
• Pages of publication: 7952 - 7957
• a: 5.8149 ± 0.0007 Å
• b: 7.7454 ± 0.0009 Å
• c: 15.5132 ± 0.0013 Å
• α: 90°
• β: 95.543 ± 0.008°
• γ: 90°
• Cell volume: 695.43 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.1035
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 0.737
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No