Information card for entry 1545942

Structure parameters

• Formula: C11 H14 O2
• Calculated formula: C11 H14 O2
• SMILES: OC(=O)CCc1ccc(cc1C)C
• Title of publication: A Ligand-Directed Catalytic Regioselective Hydrocarboxylation of Aryl Olefins with Pd and Formic Acid.
• Authors of publication: Liu, Wei; Ren, Wenlong; Li, Jingfu; Shi, Yuan; Chang, Wenju; Shi, Yian
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1748 - 1751
• a: 8.082 ± 0.0016 Å
• b: 23.635 ± 0.005 Å
• c: 5.257 ± 0.0011 Å
• α: 90°
• β: 100.75 ± 0.03°
• γ: 90°
• Cell volume: 986.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0967
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No