Information card for entry 4134385

Structure parameters

• Formula: C22 H25 Br2 N O2
• Calculated formula: C22 H25 Br2 N O2
• SMILES: Brc1ccc(C2CCN([C@@H](CC(=O)OCc3ccc(Br)cc3)C)CC2)cc1
• Title of publication: A Selenourea-Thiourea Brønsted Acid Catalyst Facilitates Asymmetric Conjugate Additions of Amines to α,β-Unsaturated Esters.
• Authors of publication: Lin, Yingfu; Hirschi, William J.; Kunadia, Anuj; Paul, Anirudra; Ghiviriga, Ion; Abboud, Khalil A.; Karugu, Rachael W.; Vetticatt, Mathew J.; Hirschi, Jennifer S.; Seidel, Daniel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 12
• Pages of publication: 5627 - 5635
• a: 19.931 ± 0.002 Å
• b: 5.9364 ± 0.0007 Å
• c: 27.721 ± 0.003 Å
• α: 90°
• β: 104.107 ± 0.002°
• γ: 90°
• Cell volume: 3181 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No