Information card for entry 7155541

Structure parameters

• Chemical name: 3,5-dimethoxy-2-((R)-2-nitro-1-phenylethyl)phenyl ((1R,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl)methanesulfonate
• Formula: C26 H31 N O8 S
• Calculated formula: C26 H31 N O8 S
• SMILES: c1(cc(cc(c1[C@H](CN(=O)=O)c1ccccc1)OC)OC)OS(=O)(=O)C[C@@]12CC[C@@H](C1(C)C)CC2=O
• Title of publication: A highly enantioselective Friedel-Crafts reaction of 3,5-dimethoxylphenol with nitroolefins mediated by a bifunctional quinine derived thiourea catalyst.
• Authors of publication: Han, Xiaoyu; Ye, Can; Chen, Fenfen; Chen, Qu; Wang, Yongjiang; Zeng, Xiaofei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 3401 - 3407
• a: 11.776 ± 0.0009 Å
• b: 8.4171 ± 0.0006 Å
• c: 13.9685 ± 0.0011 Å
• α: 90°
• β: 114.786 ± 0.003°
• γ: 90°
• Cell volume: 1257.01 ± 0.17 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No