Information card for entry 7111880

Structure parameters

• Formula: C18 H23 Br N O6
• Calculated formula: C18 H22 Br N O6
• SMILES: Brc1ccc(N2OC(C(=O)OCC)(C(=O)OCC)C[C@H]3[C@@H]2OCC3)cc1.Brc1ccc(N2OC(C(=O)OCC)(C(=O)OCC)C[C@@H]3[C@H]2OCC3)cc1
• 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: 9.2942 ± 0.0005 Å
• b: 8.414 ± 0.0005 Å
• c: 23.8725 ± 0.0014 Å
• α: 90°
• β: 93.897 ± 0.002°
• γ: 90°
• Cell volume: 1862.55 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0477
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No