Information card for entry 7155244

Structure parameters

• Formula: C22 H19 Cl N2 O
• Calculated formula: C22 H19 Cl N2 O
• SMILES: C1(=O)N([C@H]([C@@H](Cc2ccccc2)N1)c1ccccc1)c1c(cccc1)Cl.C1(=O)N([C@@H]([C@H](Cc2ccccc2)N1)c1ccccc1)c1c(cccc1)Cl
• Title of publication: Reductive conjugate addition nitro-Mannich route for the stereoselective synthesis of 1,2,3,4-tetrahydroquinoxalines.
• Authors of publication: Anderson, James C.; Campbell, Ian B.; Campos, Sebastien; Reid, Iain H.; Rundell, Christopher D.; Shannon, Jonathan; Tizzard, Graham J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 35
• Pages of publication: 8270 - 8277
• a: 18.6683 ± 0.0005 Å
• b: 10.1255 ± 0.0002 Å
• c: 18.9205 ± 0.0013 Å
• α: 90°
• β: 93.979 ± 0.007°
• γ: 90°
• Cell volume: 3567.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No