Information card for entry 4027333

Structure parameters

• Formula: C19 H19 F3 N2 O3 S
• Calculated formula: C19 H19 F3 N2 O3 S
• SMILES: C1(=O)[C@@H]([C@H]([C@H](c2cccs2)N1c1ccc(cc1)OC)NC(=O)C(F)(F)F)CC
• Title of publication: Stereoselective Synthesis of Densely Functionalized Pyrrolidin-2-ones by a Conjugate Addition/Nitro-Mannich/Lactamization Reaction
• Authors of publication: James C. Anderson; Lisa R. Horsfall; Andreas S. Kalogirou; Matthew R. Mills; Gregory J. Stepney; Graham J. Tizzard
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6186 - 6198
• a: 8.3399 ± 0.0001 Å
• b: 10.1614 ± 0.0001 Å
• c: 22.2832 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1888.39 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No