Information card for entry 1507075

Structure parameters

• Formula: C19 H21 N5 O6
• Calculated formula: C19 H21 N5 O6
• SMILES: O=N(=O)c1ccc(N/N=C/[C@@](CC)(C)[C@@H](c2ccccc2)CN(=O)=O)c(N(=O)=O)c1.O=N(=O)c1ccc(N/N=C/[C@](CC)(C)[C@H](c2ccccc2)CN(=O)=O)c(N(=O)=O)c1
• Title of publication: Direct asymmetric organocatalytic Michael reactions of alpha,alpha-disubstituted aldehydes with beta-nitrostyrenes for the synthesis of quaternary carbon-containing products.
• Authors of publication: Mase, Nobuyuki; Thayumanavan, Rajeswari; Tanaka, Fujie; Barbas, 3rd, Carlos F
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 15
• Pages of publication: 2527 - 2530
• a: 8.2921 ± 0.0017 Å
• b: 11.639 ± 0.002 Å
• c: 12.066 ± 0.002 Å
• α: 64.65 ± 0.03°
• β: 88.22 ± 0.03°
• γ: 74.29 ± 0.03°
• Cell volume: 1008.2 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1614
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1795
• Weighted residual factors for all reflections included in the refinement: 0.2328
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No