Information card for entry 7226606

Structure parameters

• Formula: C19 H18 Br N O2
• Calculated formula: C19 H18 Br N O2
• SMILES: Brc1ccc2[C@@H]3OC[C@H](N3CCc2c1)CC(=O)c1ccccc1.Brc1ccc2[C@H]3OC[C@@H](N3CCc2c1)CC(=O)c1ccccc1
• Title of publication: Tandem additions of 3,4-dihydroisoquinolines to γ-hydroxy -α,β-unsaturated ketones: a green and new access to oxazolo[2,3-a]tetrahydroisoquinolines
• Authors of publication: Huang, Sheng-Han; Shih, Yu-Wei; Huang, Wen-Tse; Li, Deng-Hong; Yang, Te-Fang
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 10.998 ± 0.0005 Å
• b: 7.5779 ± 0.0003 Å
• c: 38.7212 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3227.1 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No