Information card for entry 1502562

Structure parameters

• Formula: C29 H18 O3
• Calculated formula: C29 H18 O3
• SMILES: O1C(=O)C(=C(\c2ccccc2)c2c3ccccc3oc2c2ccccc2)/c2ccccc12
• Title of publication: A new insight into palladium-catalyzed reaction of 2-alkynylphenol with carbon monoxide.
• Authors of publication: Luo, Yong; Wu, Jie
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 21
• Pages of publication: 5858 - 5861
• a: 16.347 ± 0.006 Å
• b: 18.415 ± 0.007 Å
• c: 14.637 ± 0.005 Å
• α: 90°
• β: 105.02 ± 0.005°
• γ: 90°
• Cell volume: 4256 ± 3 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: 0.093
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No