Information card for entry 4030317

Structure parameters

• Formula: C18 H18 N2 O4 S
• Calculated formula: C18 H18 N2 O4 S
• SMILES: S(=O)(=O)(N[C@@H](c1ccccc1)[C@@]1(N=C(OC1=O)c1ccccc1)C)C
• Title of publication: Chiral Brønsted Acid-Catalyzed Stereoselective Mannich-Type Reaction of Azlactones with Aldimines.
• Authors of publication: Avila, Eloah P.; Justo, Rodrigo M. S.; Gonçalves, Vanessa P; Pereira, Adriane A.; Diniz, Renata; Amarante, Giovanni W.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 590
• a: 9.4842 ± 0.0005 Å
• b: 13.6912 ± 0.0007 Å
• c: 14.0603 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1825.73 ± 0.16 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: 0.0843
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No