Information card for entry 7216783

Structure parameters

• Formula: C20 H19 N O4 S
• Calculated formula: C20 H19 N O4 S
• SMILES: S([C@H](CC(=O)N1CCOC1=O)c1ccccc1)CC(=O)c1ccccc1
• Title of publication: Catalytic asymmetric conjugate addition of various α-mercaptoketones to α,β-unsaturated N-acylated oxazolidin-2-ones with bifunctional organocatalyst
• Authors of publication: Zhao, Bo-Liang; Du, Da-Ming
• Journal of publication: RSC Advances
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 52
• Pages of publication: 27346
• a: 5.5171 ± 0.0015 Å
• b: 8.125 ± 0.002 Å
• c: 10.508 ± 0.003 Å
• α: 99.439 ± 0.003°
• β: 104.41 ± 0.004°
• γ: 94.54 ± 0.003°
• Cell volume: 446.5 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No