Information card for entry 1503583

Structure parameters

• Formula: C18 H19 N O4
• Calculated formula: C18 H19 N O4
• SMILES: O=C1N(c2ccccc2)C(=O)[C@H]2[C@@H]1CC(=C[C@H]2C)C(=O)OCC
• Title of publication: Divergent amine-catalyzed [4 + 2] annulation of morita-baylis-hillman allylic acetates with electron-deficient alkenes.
• Authors of publication: Xu, Silong; Chen, Rongshun; Qin, Zifeng; Wu, Guiping; He, Zhengjie
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 996 - 999
• a: 11.241 ± 0.004 Å
• b: 6.823 ± 0.002 Å
• c: 11.298 ± 0.004 Å
• α: 90°
• β: 117.314 ± 0.004°
• γ: 90°
• Cell volume: 769.9 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.0387
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No