Information card for entry 1507699

Structure parameters

• Formula: C19 H20 Br N O2
• Calculated formula: C19 H20 Br N O2
• SMILES: Brc1c(c(cc2[C@H](CN(Cc12)Cc1ccccc1)C=C)OC)O
• Title of publication: Enantioselective synthesis of tetrahydroisoquinolines via iridium-catalyzed intramolecular Friedel-Crafts-type allylic alkylation of phenols.
• Authors of publication: Xu, Qing-Long; Dai, Li-Xin; You, Shu-Li
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 2579 - 2581
• a: 27.921 ± 0.004 Å
• b: 7.0957 ± 0.001 Å
• c: 8.9295 ± 0.0013 Å
• α: 90°
• β: 108.305 ± 0.004°
• γ: 90°
• Cell volume: 1679.6 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No