Information card for entry 4106736

Structure parameters

• Formula: C14 H13 N O3
• Calculated formula: C14 H13 N O3
• SMILES: c1(ccccc1)c1c(c(c[nH]1)C=O)C(=O)OCC
• 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: 3.8265 ± 0.0003 Å
• b: 11.2288 ± 0.0007 Å
• c: 27.0378 ± 0.0017 Å
• α: 90°
• β: 92.558 ± 0.002°
• γ: 90°
• Cell volume: 1160.58 ± 0.14 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No