Information card for entry 1554931

Structure parameters

• Formula: C18 H19 N O4 S
• Calculated formula: C18 H19 N O4 S
• SMILES: S(=O)(=O)(NCC(=C\c1ccccc1)/C(=O)OC)c1ccc(cc1)C
• Title of publication: Efficient synthesis of (E)-2-nitromethylcinnamates via phosphine-catalyzed tandem α-addition and 1,3-rearrangement
• Authors of publication: Huang, Guofei; Ren, Xiaoyu; Jiang, Chunhui; Wu, Jia-Hong; Gao, Guowei; Wang, Tianli
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 16
• Pages of publication: 2872
• a: 17.4772 ± 0.0006 Å
• b: 10.488 ± 0.0005 Å
• c: 19.6463 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3601.2 ± 0.2 ų
• Cell temperature: 296.8 ± 0.2 K
• Ambient diffraction temperature: 296.8 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1629
• Weighted residual factors for all reflections included in the refinement: 0.1792
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No