Information card for entry 7154942

Structure parameters

• Formula: C15 H14 O2
• Calculated formula: C15 H14 O2
• SMILES: O1C(=O)CC(Cc2c1ccc1ccccc21)C
• Title of publication: Pd-Catalyzed regioselective hydroesterification of 2-allylphenols to seven-membered lactones without external CO gas.
• Authors of publication: Chang, Wenju; Li, Jingfu; Ren, Wenlong; Shi, Yian
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 3047 - 3052
• a: 5.348 ± 0.0011 Å
• b: 12.242 ± 0.002 Å
• c: 17.786 ± 0.004 Å
• α: 90°
• β: 93.89 ± 0.03°
• γ: 90°
• Cell volume: 1161.8 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1251
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1693
• Weighted residual factors for all reflections included in the refinement: 0.2067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No