Information card for entry 1513554

Structure parameters

• Formula: C15 H12 O2
• Calculated formula: C15 H12 O2
• SMILES: O1c2c(cccc2)[C@H](CC1=O)c1ccccc1
• Title of publication: A palladium-catalyzed regioselective hydroesterification of alkenylphenols to lactones with phenyl formate as CO source.
• Authors of publication: Wang, Haining; Dong, Ben; Wang, Yang; Li, Jingfu; Shi, Yian
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 186 - 189
• a: 5.717 ± 0.0011 Å
• b: 7.812 ± 0.0016 Å
• c: 12.901 ± 0.003 Å
• α: 90°
• β: 93.75 ± 0.03°
• γ: 90°
• Cell volume: 574.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.115
• 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