Information card for entry 1518384

Structure parameters

• Formula: C16 H14 Br N O
• Calculated formula: C16 H14 Br N O
• SMILES: Brc1ccc(C(=C\C=O)/N(c2ccccc2)C)cc1
• Title of publication: Cu/Fe-cocatalyzed Meyer-Schuster-like rearrangement of propargylic amines: direct access to E-β-aminoacryaldehydes.
• Authors of publication: Chen, Ming; Peng, Jiangling; Mao, Tingting; Huang, Jinbo
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 24
• Pages of publication: 6286 - 6289
• a: 6.4762 ± 0.0002 Å
• b: 8.5838 ± 0.0003 Å
• c: 13.2261 ± 0.0004 Å
• α: 101.32 ± 0.003°
• β: 91.514 ± 0.003°
• γ: 96.308 ± 0.003°
• Cell volume: 715.71 ± 0.04 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No