Information card for entry 7105752

Structure parameters

• Formula: C17 H12 Br N O2
• Calculated formula: C17 H12 Br N O2
• SMILES: Brc1ccc([C@@]23NC(=O)C[C@@H]2c2c(C3=O)cccc2)cc1.Brc1ccc([C@]23NC(=O)C[C@H]2c2c(C3=O)cccc2)cc1
• Title of publication: N-Heterocyclic Carbene-Catalyzed Tandem Aza-Benzoin/Michael Reactions: On Site Reversal of the Reactivity of N-Boc Imines
• Authors of publication: Ke-Jia Wu; Gong-Qiang Li; Yi Li; Li-Xin Dai; Shu-Li You
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 493
• a: 11.978 ± 0.002 Å
• b: 11.514 ± 0.002 Å
• c: 12.103 ± 0.002 Å
• α: 90°
• β: 113.623 ± 0.003°
• γ: 90°
• Cell volume: 1529.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0901
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 0.853
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No