Information card for entry 1555881

Structure parameters

• Formula: C28 H30 Br N O5
• Calculated formula: C28 H30 Br N O5
• SMILES: C(CC(C(=O)OCC)(C(=O)OCC)Nc1c(Br)cc(OC)cc1)(c1ccccc1)c1ccccc1
• Title of publication: Multicomponent 1,3-Bifunctionalization of Donor-Acceptor Cyclopropanes with Arenes and Nitrosoarenes.
• Authors of publication: Das, Saikat; Daniliuc, Constantin G.; Studer, Armido
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 21
• Pages of publication: 5576 - 5579
• a: 8.303 ± 0.0003 Å
• b: 17.7016 ± 0.0006 Å
• c: 17.5144 ± 0.0005 Å
• α: 90°
• β: 99.293 ± 0.001°
• γ: 90°
• Cell volume: 2540.42 ± 0.15 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No