Information card for entry 1518121

Structure parameters

• Formula: C16 H14 Br2 N2 O4
• Calculated formula: C16 H14 Br2 N2 O4
• SMILES: Brc1ccc(cc1)[C@H](CN(=O)=O)[C@@H](CN(=O)=O)c1ccc(Br)cc1.Brc1ccc(cc1)[C@@H](CN(=O)=O)[C@H](CN(=O)=O)c1ccc(Br)cc1
• Title of publication: N-Heterocyclic Carbene Organocatalytic Reductive β,β-Coupling Reactions of Nitroalkenes via Radical Intermediates.
• Authors of publication: Du, Yu; Wang, Yuhuang; Li, Xin; Shao, Yaling; Li, Guohui; Webster, Richard D.; Chi, Yonggui Robin
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 5678 - 5681
• a: 35.989 ± 0.005 Å
• b: 9.0656 ± 0.0011 Å
• c: 10.96 ± 0.0017 Å
• α: 90°
• β: 99.383 ± 0.004°
• γ: 90°
• Cell volume: 3528 ± 0.9 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1038
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No