Information card for entry 7159434

Structure parameters

• Formula: C18 H25 N O3 S2
• Calculated formula: C18 H25 N O3 S2
• SMILES: S(=O)(N[C@H](CS(=O)c1ccccc1)c1ccccc1)C(C)(C)C.O
• Title of publication: Synthesis and characterization of enantiopure chiral NH₂/SO palladium complexes.
• Authors of publication: Moreno-Rodriguez, Nazaret; Borrego, L. Gabriel; Recio, Rocío; Valdivia, Victoria; Nicasio, M. Carmen; Álvarez, Eleuterio; Khiar, Noureddine; Fernández, Inmaculada
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 28
• Pages of publication: 5827 - 5839
• a: 14.1201 ± 0.0003 Å
• b: 14.1201 ± 0.0003 Å
• c: 19.4225 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3353.6 ± 0.14 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1643
• Weighted residual factors for all reflections included in the refinement: 0.1736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No