Information card for entry 1555586

Structure parameters

• Formula: C26 H26 Br N O5
• Calculated formula: C26 H26 Br N O5
• SMILES: Brc1cc(cc2C(CC(Nc12)(C(=O)OCC)C(=O)OCC)c1cc2c(cc1)cccc2)OC
• Title of publication: Tetrahydroquinolines via Stereospecific [3 + 3]-Annulation of Donor-Acceptor Cyclopropanes with Nitrosoarenes.
• Authors of publication: Das, Saikat; Chakrabarty, Shyamal; Daniliuc, Constantin G.; Studer, Armido
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 11
• Pages of publication: 2784 - 2787
• a: 9.8599 ± 0.0003 Å
• b: 11.9104 ± 0.0004 Å
• c: 11.9139 ± 0.0004 Å
• α: 61.836 ± 0.001°
• β: 72.739 ± 0.001°
• γ: 86.003 ± 0.001°
• Cell volume: 1173.79 ± 0.07 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No