Information card for entry 1508771

Structure parameters

• Formula: C20 H22 Br2 N2
• Calculated formula: C20 H22 Br2 N2
• SMILES: N1([C@@H](CCC1)[C@H]1N(CCC1)c1ccc(cc1)Br)c1ccc(cc1)Br.N1([C@H](CCC1)[C@@H]1N(CCC1)c1ccc(cc1)Br)c1ccc(cc1)Br
• Title of publication: Efficient Synthesis of Chiral 2,2'-Bipyrrolidines by an anti-Selective Alkene Diamination.
• Authors of publication: Müller, Christian H; Fröhlich, Roland; Daniliuc, Constantin G.; Hennecke, Ulrich
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 5944 - 5947
• a: 15.0501 ± 0.0006 Å
• b: 30.2465 ± 0.0008 Å
• c: 8.6794 ± 0.0002 Å
• α: 90°
• β: 103.939 ± 0.002°
• γ: 90°
• Cell volume: 3834.6 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• 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: 0.0656
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No