Information card for entry 1507888

Structure parameters

• Formula: C22 H22 N2 O S4
• Calculated formula: C22 H22 N2 O S4
• SMILES: S1C(=S)N([C@H](C1)c1ccccc1)C(=O)C[C@H](C)N1C(=S)SC[C@@H]1c1ccccc1
• Title of publication: Oxazolidine-2-thiones and thiazolidine-2-thiones as nucleophiles in intermolecular Michael additions.
• Authors of publication: Munive, Laura; Rivas, Veronica M.; Ortiz, Aurelio; Olivo, Horacio F.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 3514 - 3517
• a: 10.2265 ± 0.0011 Å
• b: 9.8801 ± 0.001 Å
• c: 11.1185 ± 0.0012 Å
• α: 90°
• β: 91.086 ± 0.005°
• γ: 90°
• Cell volume: 1123.2 ± 0.2 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 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: 0.0526
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No