Information card for entry 1542971

Structure parameters

• Formula: C14 H14 Br N O2
• Calculated formula: C14 H14 Br N O2
• SMILES: Brc1ccc([C@@H]2[C@@H]3N(CCC2=O)C(=O)CC3)cc1.Brc1ccc([C@H]2[C@H]3N(CCC2=O)C(=O)CC3)cc1
• Title of publication: Gold(I)-Catalyzed Hydroaminaloxylation and Petasis-Ferrier Rearrangement Cascade of Aminaloalkynes.
• Authors of publication: Gade, Amol B.; Patil, Nitin T.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 8
• Pages of publication: 1844 - 1847
• a: 11.2913 ± 0.0017 Å
• b: 9.9716 ± 0.0015 Å
• c: 12.7496 ± 0.0019 Å
• α: 90°
• β: 115.977 ± 0.002°
• γ: 90°
• Cell volume: 1290.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No