Information card for entry 7112811

Structure parameters

• Formula: C22 H20 Br N O2
• Calculated formula: C22 H20 Br N O2
• SMILES: N12c3cc(Br)ccc3C[C@@]([C@@H]1COCC2)(C#Cc1ccccc1)C(=O)C.N12c3cc(Br)ccc3C[C@]([C@H]1COCC2)(C#Cc1ccccc1)C(=O)C
• Title of publication: Product-selectivity control by the nature of the catalyst: Lewis acid-catalyzed selective formation of ring-fused tetrahydroquinolines and tetrahydroazepines via intramolecular redox reaction.
• Authors of publication: Zhou, Guanghua; Zhang, Junliang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 35
• Pages of publication: 6593 - 6595
• a: 9.5738 ± 0.0008 Å
• b: 10.0161 ± 0.0008 Å
• c: 20.1161 ± 0.0016 Å
• α: 93.144 ± 0.002°
• β: 92.573 ± 0.002°
• γ: 107.028 ± 0.002°
• Cell volume: 1837.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0466
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No