Information card for entry 2008860

Structure parameters

• Chemical name: (2S,SR)-2-[1-(tert-Butoxycarbonyl)-pyrrolidinyl]-p-tolylsulfinylmethyl ketone
• Formula: C18 H25 N O4 S
• Calculated formula: C18 H25 N O4 S
• SMILES: S(=O)(CC(=O)[C@H]1N(CCC1)C(=O)OC(C)(C)C)c1ccc(cc1)C
• Title of publication: (2<i>S</i>,S<i>R</i>)-<i>tert</i>-Butyl 2-(<i>p</i>-tolylsulfinylacetyl)pyrrolidine-1-carboxylate
• Authors of publication: Rubén A.Toscano; Alejandra Carrasco; Benjamín Ortiz; Rubén Sánchez-Obregón; Fernando Walle; Francisco Yuste
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 9
• Pages of publication: 1605 - 1607
• a: 9.45 ± 0.002 Å
• b: 11.581 ± 0.001 Å
• c: 17.544 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1920 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0897
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes