Information card for entry 1516340

Structure parameters

• Formula: C7 H11 N O4
• Calculated formula: C7 H11 N O4
• SMILES: C1C[C@@H](C(=O)O1)[C@@H](CC)N(=O)=O
• 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: 5.8815 ± 0.0003 Å
• b: 8.9902 ± 0.0004 Å
• c: 15.9025 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 840.86 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0281
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No