Information card for entry 4106735

Structure parameters

• Formula: C20 H19 N O2
• Calculated formula: C20 H19 N O2
• SMILES: [C@@H]1([C@@H]2C[C@@]2(C(=N1)c1ccccc1)C(=O)OCC)c1ccccc1.[C@H]1([C@H]2C[C@]2(C(=N1)c1ccccc1)C(=O)OCC)c1ccccc1
• Title of publication: Copper-Mediated Aerobic Synthesis of 3-Azabicyclo[3.1.0]hex-2-enes and 4-Carbonylpyrroles from N-Allyl/Propargyl Enamine Carboxylates
• Authors of publication: Kah Kah Toh; Yi-Feng Wang; Eileen Pei Jian Ng; Shunsuke Chiba
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 13942 - 13945
• a: 15.3267 ± 0.0011 Å
• b: 16.7395 ± 0.0013 Å
• c: 6.3806 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1637 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No