Information card for entry 7154943

Structure parameters

• Formula: C13 H14 O3
• Calculated formula: C13 H14 O3
• SMILES: O=C(C)c1ccc2OC(=O)CC(Cc2c1)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: 7.363 ± 0.0015 Å
• b: 17.941 ± 0.004 Å
• c: 8.568 ± 0.0017 Å
• α: 90°
• β: 91.5 ± 0.03°
• γ: 90°
• Cell volume: 1131.4 ± 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: 0.1981
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1561
• 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