Information card for entry 1534096

Structure parameters

• Formula: C16 H16 Br N O2
• Calculated formula: C16 H16 Br N O2
• SMILES: Brc1ccc(cc1)[C@@H]1N(C)O[C@H](CO1)c1ccccc1
• Title of publication: Lewis Acid Catalyzed Annulation of Nitrones with Oxiranes, Aziridines, and Thiiranes.
• Authors of publication: Pathipati, Stalin R.; Singh, Vipender; Eriksson, Lars; Selander, Nicklas
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 18
• Pages of publication: 4506 - 4509
• a: 5.1904 ± 0.0007 Å
• b: 9.7263 ± 0.0012 Å
• c: 29.581 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1493.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0579
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No