Information card for entry 1516339

Structure parameters

• Formula: C12 H15 N O3
• Calculated formula: C12 H15 N O3
• SMILES: O=N(=O)[C@H]([C@@H](C(=O)c1ccccc1)C)CC
• 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: 8.4867 ± 0.0006 Å
• b: 6.5654 ± 0.0005 Å
• c: 11.1325 ± 0.0007 Å
• α: 90°
• β: 108.878 ± 0.003°
• γ: 90°
• Cell volume: 586.92 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1015
• Residual factor for significantly intense reflections: 0.0853
• Weighted residual factors for significantly intense reflections: 0.2531
• Weighted residual factors for all reflections included in the refinement: 0.291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No