Information card for entry 1518238

Structure parameters

• Formula: C11 H14 O2
• Calculated formula: C11 H14 O2
• SMILES: OC(=O)CC(c1ccccc1)CC
• Title of publication: Facile palladium-catalyzed hydrocarboxylation of olefins without external CO gas.
• Authors of publication: Wang, Yang; Ren, Wenlong; Li, Jingfu; Wang, Haining; Shi, Yian
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 5960 - 5963
• a: 13.021 ± 0.003 Å
• b: 5.756 ± 0.0012 Å
• c: 13.563 ± 0.003 Å
• α: 90°
• β: 96.16 ± 0.03°
• γ: 90°
• Cell volume: 1010.7 ± 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: 0.0886
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No