Information card for entry 4515628

Structure parameters

• Formula: C16 H20 O5
• Calculated formula: C16 H20 O5
• SMILES: C1(CC2=CC(=O)[C@H]3CCCC[C@H]1[C@@H]23)(C(=O)OC)C(=O)OC
• Title of publication: Computationally Guided Design of a Readily Assembled Phosphite‒Thioether Ligand for a Broad Range of Pd-Catalyzed Asymmetric Allylic Substitutions
• Authors of publication: Biosca, Maria; Margalef, Jèssica; Caldentey, Xisco; Besora, Maria; Rodríguez-Escrich, Carles; Saltó, Joan; Cambeiro, Xacobe C.; Maseras, Feliu; Pàmies, Oscar; Diéguez, Montserrat; Pericàs, Miquel A.
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 3587
• a: 8.793 ± 0.0007 Å
• b: 10.1042 ± 0.0008 Å
• c: 16.0484 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1425.8 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• 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: 0.0279
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No