Information card for entry 7111879

Structure parameters

• Formula: C19 H22 N2 O6
• Calculated formula: C19 H22 N2 O6
• SMILES: N1(OC(C[C@H]2CCO[C@@H]12)(C(=O)OCC)C(=O)OCC)c1ccc(cc1)C#N.N1(OC(C[C@@H]2CCO[C@H]12)(C(=O)OCC)C(=O)OCC)c1ccc(cc1)C#N
• Title of publication: The [4+2] cycloaddition of donor-acceptor cyclobutanes and nitrosoarenes
• Authors of publication: Naresh Vemula; Andrew C. Stevens; Tyler B. Schon; Brian L. Pagenkopf
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 1668
• a: 13.058 ± 0.007 Å
• b: 7.606 ± 0.004 Å
• c: 18.376 ± 0.01 Å
• α: 90°
• β: 95.817 ± 0.011°
• γ: 90°
• Cell volume: 1815.7 ± 1.7 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.1017
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No