Information card for entry 1512028

Structure parameters

• Formula: C16 H18 Br N2 O3 S
• Calculated formula: C13 H11 Br N2 O3 S
• SMILES: Brc1ccc([C@@H](CC(=O)c2sccn2)CN(=O)=O)cc1
• Title of publication: Enantioselective nickel-catalyzed Michael additions of 2-acetylazaarenes to nitroalkenes.
• Authors of publication: Simpson, Alain J.; Lam, Hon Wai
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 2586 - 2589
• a: 5.61159 ± 0.0001 Å
• b: 11.5643 ± 0.0003 Å
• c: 24.3578 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1580.68 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No