Information card for entry 4120679

Structure parameters

• Formula: C18 H21 O6 P
• Calculated formula: C18 H21 O6 P
• SMILES: P(=O)(OCC)(OCC)[C@]1(OC(=O)C[C@H]1c1occc1)c1ccccc1
• Title of publication: Asymmetric Homoenolate Additions to Acyl Phosphonates through Rational Design of a Tailored N-Heterocyclic Carbene Catalyst.
• Authors of publication: Jang, Ki Po; Hutson, Gerri E.; Johnston, Ryne C.; McCusker, Elizabeth O.; Cheong, Paul H.-Y.; Scheidt, Karl A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 1
• Pages of publication: 76 - 79
• a: 7.1747 ± 0.0002 Å
• b: 7.9625 ± 0.0003 Å
• c: 8.5502 ± 0.0003 Å
• α: 69.509 ± 0.001°
• β: 84.347 ± 0.001°
• γ: 75.715 ± 0.001°
• Cell volume: 443.37 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No