Information card for entry 1506696

Structure parameters

• Formula: C15 H16 N2 O3 S
• Calculated formula: C15 H16 N2 O3 S
• SMILES: S(NC(CN(=O)=O)c1ccccc1)(=O)c1ccc(cc1)C
• Title of publication: Asymmetric aza-Henry reactions from N-p-tolylsulfinylimines.
• Authors of publication: García Ruano, José Luis; Topp, Markus; López-Cantarero, Jesús; Alemán, José; Remuiñán, Modesto J; Cid, M Belén
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 20
• Pages of publication: 4407 - 4410
• a: 11.1184 ± 0.0002 Å
• b: 14.1118 ± 0.0002 Å
• c: 9.5312 ± 0.0002 Å
• α: 90°
• β: 95.192 ± 0.001°
• γ: 90°
• Cell volume: 1489.32 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0407
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No