Information card for entry 1504156

Structure parameters

• Chemical name: ethyl 5-(2-(4-nitrophenyl)-2-oxoethyl)-2-phenyl-1-tosyl-2,5-dihydro-1H-pyrrole -3-carboxylate
• Formula: C28 H26 N2 O7 S
• Calculated formula: C28 H26 N2 O7 S
• SMILES: S(=O)(=O)(N1[C@H](C(=C[C@H]1CC(=O)c1ccc(N(=O)=O)cc1)C(=O)OCC)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H](C(=C[C@@H]1CC(=O)c1ccc(N(=O)=O)cc1)C(=O)OCC)c1ccccc1)c1ccc(cc1)C
• Title of publication: New access to trisubstituted 3-pyrrolines under phosphine catalysis.
• Authors of publication: Schuler, Marie; Duvvuru, Deepti; Retailleau, Pascal; Betzer, Jean-François; Marinetti, Angela
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 19
• Pages of publication: 4406 - 4409
• a: 11.33 ± 0.004 Å
• b: 10.825 ± 0.004 Å
• c: 21.832 ± 0.008 Å
• α: 90°
• β: 96.054 ± 0.006°
• γ: 90°
• Cell volume: 2662.7 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1899
• Weighted residual factors for all reflections included in the refinement: 0.2114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.241
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No