Information card for entry 4514715

Structure parameters

• Formula: C23 H21 Br N2 O3
• Calculated formula: C23 H21 Br N2 O3
• SMILES: Brc1cc2N[C@@H](C(=Nc2cc1)c1ccccc1O)c1c(O)cccc1.O=C(C)C
• Title of publication: N-Heterocyclic Carbene-Catalyzed Umpolung of Imines for the Enantioselective Synthesis of Dihydroquinoxalines
• Authors of publication: Das, Tamal Kanti; Ghosh, Avik; Balanna, Kuruva; Behera, Pradipta; Gonnade, Rajesh G.; Marelli, Udaya Kiran; Das, Abhijit Kumar; Biju, Akkattu T.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 4065
• a: 9.5332 ± 0.0003 Å
• b: 9.5332 ± 0.0003 Å
• c: 19.5349 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1537.51 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0205
• Residual factor for significantly intense reflections: 0.0193
• Weighted residual factors for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No