Information card for entry 1542408

Structure parameters

• Chemical name: 4-methoxyphenyl 1,3-dihydro-2-benzofuran-1-ylacetate
• Formula: C17 H16 O4
• Calculated formula: C17 H16 O4
• SMILES: O=C(Oc1ccc(OC)cc1)C[C@H]1OCc2ccccc12
• Title of publication: Iridium(iii)-bis(imidazolinyl)phenyl catalysts for enantioselective C–H functionalization with ethyl diazoacetate
• Authors of publication: Weldy, N. Mace; Schafer, A. G.; Owens, C. P.; Herting, C. J.; Varela-Alvarez, A.; Chen, S.; Niemeyer, Z.; Musaev, D. G.; Sigman, M. S.; Davies, H. M. L.; Blakey, S. B.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 3142
• a: 7.47301 ± 0.0001 Å
• b: 12.0802 ± 0.00015 Å
• c: 15.6344 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1411.4 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No