Information card for entry 1548529

Structure parameters

• Formula: C22 H31 Cl2 N
• Calculated formula: C22 H31 Cl2 N
• SMILES: ClCCCC[C@@H](CC[NH+](Cc1ccccc1)Cc1ccccc1)C.[Cl-]
• Title of publication: A direct approach to amines with remote stereocenters by enantioselective CuH-catalysed reductive relay hydroamination
• Authors of publication: Shaolin Zhu; Nootaree Niljianskul; Stephen L. Buchwald
• Journal of publication: Nature Chemistry
• Year of publication: 2016
• Journal volume: 8
• Pages of publication: 144 - 150
• a: 6.7424 ± 0.0005 Å
• b: 17.1958 ± 0.0014 Å
• c: 9.2973 ± 0.0007 Å
• α: 90°
• β: 102.425 ± 0.0017°
• γ: 90°
• Cell volume: 1052.69 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0351
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No