Information card for entry 7159433

Structure parameters

• Formula: C13 H29 N O2 S2
• Calculated formula: C13 H29 N O2 S2
• SMILES: S(=O)(N[C@H](CS(=O)C(C)(C)C)C(C)C)C(C)(C)C
• 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: 6.0101 ± 0.0003 Å
• b: 14.6331 ± 0.0006 Å
• c: 19.1993 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1688.51 ± 0.13 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0489
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No