Information card for entry 4066795

Structure parameters

• Formula: C17 H18 O3
• Calculated formula: C17 H18 O3
• SMILES: O(c1cc(/C=C/c2ccccc2)cc(OC)c1OC)C
• Title of publication: Efficient Heck Reactions Catalyzed by Palladium(0) and -(II) Complexes Bearing N-Heterocyclic Carbene and Amide Functionalities
• Authors of publication: Lee, Jhen-Yi; Cheng, Pi-Yun; Tsai, Yi-Hua; Lin, Guan-Ru; Liu, Shih-Pu; Sie, Ming-Han; Lee, Hon Man
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 17
• Pages of publication: 3901
• a: 9.2272 ± 0.0004 Å
• b: 12.3242 ± 0.0005 Å
• c: 13.7756 ± 0.0007 Å
• α: 90°
• β: 113.227 ± 0.004°
• γ: 90°
• Cell volume: 1439.56 ± 0.12 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0533
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No