Information card for entry 7154995

Structure parameters

• Formula: C18 H17 N O5 S
• Calculated formula: C18 H17 N O5 S
• SMILES: S(=O)(=O)(c1ccccc1)[C@]1(C(=O)CC1)[C@@H](c1ccccc1)CN(=O)=O
• Title of publication: Deracemizing organocatalyzed Michael addition reactions of 2-(arylthio)cyclobutanones with β-nitrostyrenes.
• Authors of publication: Luridiana, Alberto; Frongia, Angelo; Aitken, David J.; Guillot, Regis; Sarais, Giorgia; Secci, Francesco
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 3394 - 3403
• a: 8.2474 ± 0.0005 Å
• b: 11.1326 ± 0.0007 Å
• c: 18.0136 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1653.92 ± 0.18 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0328
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No