Information card for entry 4028280

Structure parameters

• Formula: C25 H30 Cl2 N2
• Calculated formula: C25 H30 Cl2 N2
• SMILES: [NH2+]([C@H](c1ccccc1)[C@@H]([NH2+][C@H](c1ccccc1)C)C)[C@H](c1ccccc1)C.[Cl-].[Cl-]
• Title of publication: Dynamic Kinetic Asymmetric Ring-Opening/Reductive Amination Sequence of Racemic Nitroepoxides with Chiral Amines: Enantioselective Synthesis of Chiral Vicinal Diamines
• Authors of publication: Juan Agut; Andreu Vidal; Santiago Rodríguez; Florenci V. González
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 5717 - 5722
• a: 9.22335 ± 0.0002 Å
• b: 14.6654 ± 0.0003 Å
• c: 9.7778 ± 0.0002 Å
• α: 90°
• β: 116.253 ± 0.003°
• γ: 90°
• Cell volume: 1186.16 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No