Information card for entry 7119833

Structure parameters

• Chemical name: (E)-ethyl 4-(naphthalen-2-yl)-2-nitro-4-oxo-3-(piperidin-1-yl)but-2-enoate
• Formula: C21 H22 N2 O5
• Calculated formula: C21 H22 N2 O5
• SMILES: O=C(c1cc2c(cccc2)cc1)/C(N1CCCCC1)=C(N(=O)=O)/C(=O)OCC
• Title of publication: Electrochemical synthesis of alpha-enaminones from aryl ketones
• Authors of publication: Yanan Li; Huihui Gao; Zhenlei Zhang; Peng Qian; Meixiang Bi; Zhenggen Zha; Zhiyong Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 8600
• a: 14.2787 ± 0.0009 Å
• b: 9.4954 ± 0.0004 Å
• c: 14.5637 ± 0.0008 Å
• α: 90°
• β: 98.003 ± 0.005°
• γ: 90°
• Cell volume: 1955.34 ± 0.18 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.2113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No