Information card for entry 4022068

Structure parameters

• Chemical name: (S)-6-(p-Toluenesulfinyl)-3H-pyrrolizine
• Formula: C14 H13 N O S
• Calculated formula: C14 H13 N O S
• SMILES: S(=O)(c1cc2n(CC=C2)c1)c1ccc(cc1)C
• Title of publication: General Route to Racemic and Enantiomeric Carbo- and Heterocyclic Vinyl Sulfoxides via Tandem Michael Addition/Horner Olefination of α-Phosphorylvinyl Sulfoxides
• Authors of publication: Marian Mikołajczyk; Jerzy A. Krysiak; Wanda H. Midura; Michał W. Wieczorek; Ewa Róz̀ycka-Sokołowska
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8818 - 8823
• a: 14.736 ± 0.001 Å
• b: 5.811 ± 0.001 Å
• c: 15.376 ± 0.002 Å
• α: 90°
• β: 113.68 ± 0.01°
• γ: 90°
• Cell volume: 1205.8 ± 0.3 ų
• Cell temperature: 568 ± 2 K
• Ambient diffraction temperature: 568 ± 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: 0.0506
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No