Information card for entry 7153193

Structure parameters

• Formula: C32 H25 N5 O5
• Calculated formula: C32 H25 N5 O5
• SMILES: N12c3c(cccc3)C(=O)[C@]2(c2ccccc2)CC=C(c2ccccc2)[C@H]1C/C=N/Nc1c(N(=O)=O)cc(cc1)N(=O)=O
• Title of publication: An asymmetric normal-electron-demand aza-Diels-Alder reaction via trienamine catalysis.
• Authors of publication: Liu, Jing-Xin; Zhou, Qing-Qing; Deng, Jin-Gen; Chen, Ying-Chun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 47
• Pages of publication: 8175 - 8178
• a: 7.981 ± 0.0002 Å
• b: 8.997 ± 0.0002 Å
• c: 19.1833 ± 0.0005 Å
• α: 78.855 ± 0.002°
• β: 84.93 ± 0.002°
• γ: 88.715 ± 0.002°
• Cell volume: 1346.17 ± 0.06 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0361
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No