Information card for entry 4132910

Structure parameters

• Formula: C21 H17 Cl O4
• Calculated formula: C21 H17 Cl O4
• SMILES: Clc1cc(C(=O)O[C@@](C=O)(c2cc3c(cc(OC)cc3)cc2)C)ccc1
• Title of publication: Enantioselective Oxidative Coupling of Carboxylic Acids to α-Branched Aldehydes.
• Authors of publication: Leth, Lars A.; Næsborg, Line; Reyes-Rodríguez, Gabriel J; Tobiesen, Henriette N.; Iversen, Marc V.; Jørgensen, Karl Anker
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 40
• Pages of publication: 12687 - 12690
• a: 7.4513 ± 0.0006 Å
• b: 12.5611 ± 0.0011 Å
• c: 18.4953 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1731.1 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0301
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8658
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No