Information card for entry 4025995

Structure parameters

• Formula: C17 H31 Cl2 Cu N3
• Calculated formula: C17 H31 Cl2 Cu N3
• SMILES: [Cu]1(Cl)(Cl)[NH](C[C@@H]2CCC[NH]12)[C@H]1[C@]2(C([C@@H](C1)CC2)(C)C)C.C(C)#N
• Title of publication: Synthesis of C1-Symmetric Chiral Secondary Diamines and Their Applications in the Asymmetric Copper(II)-Catalyzed Henry (Nitroaldol) Reactions
• Authors of publication: Yirong Zhou; Junfang Dong; Fanglin Zhang; Yuefa Gong
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 588 - 600
• a: 10.598 ± 0.003 Å
• b: 12.828 ± 0.004 Å
• c: 14.885 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2023.6 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0439
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No