Information card for entry 4113612

Structure parameters

• Formula: C23 H26 N2 O2 S2
• Calculated formula: C23 H26 N2 O2 S2
• SMILES: C1(=S)N([C@H](CS1)C(C)C)C(=O)[C@H](C)[C@@H](c1ccccc1)NC(=O)c1ccccc1
• Title of publication: Diastereoselective Addition of Chlorotitanium Enolate of N-Acyl Thiazolidinethione to O-Methyl Oximes: A Novel, Stereoselective Synthesis of α,β-Disubstituted β-Amino Carbonyl Compounds via Chiral Auxiliary Mediated Azetine Formation
• Authors of publication: Narendra B. Ambhaikar; James P. Snyder; Dennis C. Liotta
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 3690 - 3691
• a: 9.9797 ± 0.0002 Å
• b: 19.9201 ± 0.0004 Å
• c: 21.9977 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4373.07 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0325
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No