Information card for entry 1540692

Structure parameters

• Formula: C12 H13 N O4
• Calculated formula: C12 H13 N O4
• SMILES: o1c([C@@H]2[C@@H](N(=O)=O)CC(=C(C2)C)C=O)ccc1
• Title of publication: Asymmetric α,γ-Regioselective [3 + 3] Formal Cycloadditions of α,β-Unsaturated Aldehydes via Cascade Dienamine-Dienamine Catalysis.
• Authors of publication: Xiao, Wei; Yin, Xiang; Zhou, Zhi; Du, Wei; Chen, Ying-Chun
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 1
• Pages of publication: 116 - 119
• a: 7.72422 ± 0.0001 Å
• b: 8.94615 ± 0.00012 Å
• c: 17.2197 ± 0.0002 Å
• α: 90°
• β: 101.049 ± 0.0013°
• γ: 90°
• Cell volume: 1167.86 ± 0.03 ų
• Cell temperature: 288.94 ± 0.1 K
• Ambient diffraction temperature: 288.94 ± 0.1 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: 0.0319
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No