Information card for entry 1507596

Structure parameters

• Formula: C20 H21 N O3 S2
• Calculated formula: C20 H21 N O3 S2
• SMILES: S=C1S[C@@]2([C@@](N1c1ccccc1)(O)CC(=O)C[C@H]2c1ccccc1)C.O
• Title of publication: Asymmetric Michael Addition of Substituted Rhodanines to α,β-Unsaturated Ketones Catalyzed by Bulky Primary Amines.
• Authors of publication: Yu, Feng; Hu, Haoxiang; Gu, Xiaodong; Ye, Jinxing
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 2038 - 2041
• a: 10.3022 ± 0.0006 Å
• b: 6.6239 ± 0.0004 Å
• c: 14.3858 ± 0.0009 Å
• α: 90°
• β: 106.691 ± 0.001°
• γ: 90°
• Cell volume: 940.34 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0291
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No