Information card for entry 4023302

Structure parameters

• Formula: C22 H23 N3 O5 S
• Calculated formula: C22 H23 N3 O5 S
• SMILES: S(=O)(N[C@H](CC(=O)[C@H](=N#N)C(=O)OCC=C)c1ccc(OC)cc1)c1ccc(cc1)C
• Title of publication: Highly Diastereoselective Addition of the Lithium Enolate of α-Diazoacetoacetate to N-Sulfinyl Imines: Enantioselective Synthesis of 2-Oxo and 3-Oxo Pyrrolidines
• Authors of publication: Changqing Dong; Fanyang Mo; Jianbo Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 1971 - 1974
• a: 11.542 ± 0.002 Å
• b: 7.5962 ± 0.0015 Å
• c: 13.125 ± 0.003 Å
• α: 90°
• β: 102.91 ± 0.03°
• γ: 90°
• Cell volume: 1121.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1048
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No