Information card for entry 4130617

Structure parameters

• Formula: C17 H14 Br N O
• Calculated formula: C17 H14 Br N O
• SMILES: Brc1ccc([C@H]2OCCc3c2[nH]c2c3cccc2)cc1
• Title of publication: Direct Formation of Oxocarbenium Ions under Weakly Acidic Conditions: Catalytic Enantioselective Oxa-Pictet-Spengler Reactions.
• Authors of publication: Zhao, Chenfei; Chen, Shawn B.; Seidel, Daniel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 29
• Pages of publication: 9053 - 9056
• a: 7.8217 ± 0.0007 Å
• b: 6.0909 ± 0.0005 Å
• c: 14.503 ± 0.0012 Å
• α: 90°
• β: 91.2816 ± 0.0017°
• γ: 90°
• Cell volume: 690.77 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No