Information card for entry 1547642

Structure parameters

• Formula: C20 H28 N2 O5 S
• Calculated formula: C20 H28 N2 O5 S
• SMILES: S(=O)(=O)(N1CC[C@@]2(N(C(=O)[C@@H]2C1)C)COC(=O)C(C)(C)C)c1ccc(cc1)C.S(=O)(=O)(N1CC[C@]2(N(C(=O)[C@H]2C1)C)COC(=O)C(C)(C)C)c1ccc(cc1)C
• Title of publication: The α-Tertiary Amine Motif Drives Remarkable Selectivity for Pd-Catalyzed Carbonylation of β-methylene C‒H bonds
• Authors of publication: Gaunt, Matthew J.; Hogg, Kirsten F.; Trowbridge, Aaron; Álvarez-Pérez, Andrea
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 6.2851 ± 0.0002 Å
• b: 16.6804 ± 0.0005 Å
• c: 9.9664 ± 0.0003 Å
• α: 90°
• β: 96.0995 ± 0.0014°
• γ: 90°
• Cell volume: 1038.94 ± 0.06 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No