Information card for entry 1516342

Structure parameters

• Formula: C14 H17 Cl2 N2 O3
• Calculated formula: C14 H17 Cl2 N2 O3
• SMILES: c1cc(c(cc1CNC(=O)[C@H](CC)[C@@H](CC)N(=O)=O)Cl)Cl.c1cc(c(cc1CNC(=O)[C@@H](CC)[C@H](CC)N(=O)=O)Cl)Cl
• Title of publication: General Route for Preparing β-Nitrocarbonyl Compounds Using Copper Thermal Redox Catalysis.
• Authors of publication: Gietter, Amber A. S.; Gildner, Peter G.; Cinderella, Andrew P.; Watson, Donald A.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 3166 - 3169
• a: 14.922 ± 0.011 Å
• b: 11.523 ± 0.009 Å
• c: 9.548 ± 0.007 Å
• α: 90°
• β: 98.829 ± 0.01°
• γ: 90°
• Cell volume: 1622 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.1039
• Residual factor for significantly intense reflections: 0.0862
• Weighted residual factors for significantly intense reflections: 0.1798
• Weighted residual factors for all reflections included in the refinement: 0.1874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No