Information card for entry 4106779

Structure parameters

• Formula: C34 H37 Cl2 N5 O4
• Calculated formula: C34 H37 Cl2 N5 O4
• SMILES: Clc1ccc([C@H](NC(=O)c2ccccc2)[C@H](NC(=O)Nc2ccccc2)c2ccc(Cl)cc2)cc1.N(C=O)(C)C.N(C=O)(C)C
• Title of publication: Catalytic Enantioselective Desymmetrization ofmeso-Diamines: A Dual Small-Molecule Catalysis Approach
• Authors of publication: Chandra Kanta De; Daniel Seidel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 14538 - 14541
• a: 6.5424 ± 0.0014 Å
• b: 14.242 ± 0.003 Å
• c: 17.525 ± 0.003 Å
• α: 90°
• β: 97.186 ± 0.005°
• γ: 90°
• Cell volume: 1620.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No