Information card for entry 1555587

Structure parameters

• Formula: C22 H24 Br N O5
• Calculated formula: C22 H24 Br N O5
• SMILES: Brc1cc(cc2[C@@H](CC(C(=O)OCC)(C(=O)OCC)Nc12)c1ccccc1)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: 8.662 ± 0.0002 Å
• b: 9.2342 ± 0.0003 Å
• c: 26.0487 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2083.55 ± 0.1 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0225
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No