Information card for entry 4022861

Structure parameters

• Chemical name: 2R*,3R*,4S*,5S*)-2-methoxycarbonyl-3-(4-methoxyphenyl)-5- (4-methylphenyl)-4-nitropyrrolidine
• Formula: C22 H24 N2 O6
• Calculated formula: C22 H24 N2 O6
• SMILES: N1([C@H]([C@H]([C@@H]([C@@H]1c1ccc(cc1)C)N(=O)=O)c1ccc(cc1)OC)C(=O)OC)C(=O)C.N1([C@@H]([C@@H]([C@H]([C@H]1c1ccc(cc1)C)N(=O)=O)c1ccc(cc1)OC)C(=O)OC)C(=O)C
• Title of publication: Solvent-Free Thermal and Microwave-Assisted [3 + 2] Cycloadditions between Stabilized Azomethine Ylides and Nitrostyrenes. An Experimental and Theoretical Study
• Authors of publication: Ana Arrieta; Dorleta Otaegui; Aizpea Zubia; Fernando P. Cossío; Ángel Díaz-Ortiz; Antonio de la Hoz; M. Antonia Herrero; Pilar Prieto; Concepción Foces-Foces; José L. Pizarro; María I. Arriortúa
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 4313 - 4322
• a: 9.7474 ± 0.0012 Å
• b: 14.4829 ± 0.0014 Å
• c: 15.887 ± 0.002 Å
• α: 90.737 ± 0.005°
• β: 98.14 ± 0.006°
• γ: 97.005 ± 0.005°
• Cell volume: 2202.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1019
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.2069
• Weighted residual factors for all reflections included in the refinement: 0.2208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No