Information card for entry 7112410

Structure parameters

• Formula: C22 H22 N4 O6
• Calculated formula: C22 H22 N4 O6
• SMILES: O=C1N([C@H]([C@@H](c2ccc(cc2)C#N)Cc2onc(c2N(=O)=O)C)C=C1)C(=O)OC(C)(C)C
• Title of publication: Organocatalyzed asymmetric vinylogous Michael addition of α,β-unsaturated γ-butyrolactam.
• Authors of publication: Zhang, Jinlong; Liu, Xihong; Ma, Xiaojuan; Wang, Rui
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 81
• Pages of publication: 9329 - 9331
• a: 19.467 ± 0.001 Å
• b: 19.467 ± 0.001 Å
• c: 10.8548 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3562.5 ± 0.3 ų
• Cell temperature: 296.24 ± 0.1 K
• Ambient diffraction temperature: 296.24 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.1251
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.2303
• Weighted residual factors for all reflections included in the refinement: 0.2721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No