Information card for entry 4032516

Structure parameters

• Formula: C23 H22 N2 O3 S2
• Calculated formula: C23 H22 N2 O3 S2
• SMILES: S1C(=S)N([C@H](C1)C(C)C)C(=O)[C@H](N1C(=O)c2ccccc2C1=O)C1C=CC=CC=C1
• Title of publication: Diastereoselective and Catalytic α-Alkylation of Chiral N-Acyl Thiazolidinethiones with Stable Carbocationic Salts.
• Authors of publication: Kennington, Stuart C. D.; Ferré, Mònica; Romo, Juan M.; Romea, Pedro; Urpí, Fèlix; Font-Bardia, Mercè
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 8.6175 ± 0.0002 Å
• b: 12.9014 ± 0.0004 Å
• c: 19.941 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2217 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0705
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No