Information card for entry 4029426

Structure parameters

• Formula: C20 H20 N2 O3
• Calculated formula: C20 H20 N2 O3
• SMILES: c1ccccc1[C@@]1(C#N)C[C@@H](C(=O)OC)CN1c1ccc(cc1)OC.c1ccccc1[C@]1(C#N)C[C@H](C(=O)OC)CN1c1ccc(cc1)OC
• Title of publication: Nucleophilic Phosphine-Catalyzed Intramolecular Michael Reactions of N-Allylic Substituted α-Amino Nitriles: Construction of Functionalized Pyrrolidine Rings via 5-endo-trig Cyclizations.
• Authors of publication: En, Da; Zou, Gong-Feng; Guo, Yuan; Liao, Wei-Wei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 10
• Pages of publication: 4456 - 4462
• a: 10.12 ± 0.002 Å
• b: 10.669 ± 0.002 Å
• c: 16.642 ± 0.003 Å
• α: 90°
• β: 106.45 ± 0.03°
• γ: 90°
• Cell volume: 1723.3 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No