Information card for entry 1520534

Structure parameters

• Formula: C20 H20 N4 O4
• Calculated formula: C20 H20 N4 O4
• SMILES: O=N(=O)c1c(N/N=C/2CCC[C@]2(/C=C/C)c2ccccc2)ccc(N(=O)=O)c1
• Title of publication: Rh-Catalyzed Desymmetrization of α-Quaternary Centers by Isomerization-Hydroacylation.
• Authors of publication: Park, Jung-Woo; Kou, Kevin G. M.; Kim, Daniel K.; Dong, Vy M.
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 4479 - 4483
• a: 7.9466 ± 0.0005 Å
• b: 14.9541 ± 0.001 Å
• c: 16.2556 ± 0.0011 Å
• α: 78.9198 ± 0.0008°
• β: 79.5663 ± 0.0009°
• γ: 82.7612 ± 0.0009°
• Cell volume: 1856 ± 0.2 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No