Information card for entry 4032812

Structure parameters

• Formula: C20 H20 Br N O4
• Calculated formula: C20 H20 Br N O4
• SMILES: N1(CC(CC1c1ccccc1)(C(=O)OC)C(=O)OC)c1ccc(cc1)Br
• Title of publication: Synthesis of 2-Unsubstituted Pyrrolidines and Piperidines from Donor-Acceptor Cyclopropanes and Cyclobutanes: 1,3,5-Triazinanes as Surrogates for Formylimines.
• Authors of publication: Garve, Lennart K. B.; Kreft, Alexander; Jones, Peter G.; Werz, Daniel B.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 17
• Pages of publication: 9235 - 9242
• a: 13.3569 ± 0.0002 Å
• b: 8.15707 ± 0.00012 Å
• c: 17.6178 ± 0.0003 Å
• α: 90°
• β: 107.156 ± 0.0009°
• γ: 90°
• Cell volume: 1834.1 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0333
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No