Information card for entry 7150694

Structure parameters

• Formula: C27 H35 N O6
• Calculated formula: C27 H35 N O6
• SMILES: O=C(C)c1ccc(cc1)c1c(O)c(cc(c1)CC(NC(=O)OC(C)(C)C)C(=O)OC)C(C)(C)C
• Title of publication: The catalytic ortho-arylation of tyrosine
• Authors of publication: Bedford, Robin B.; Haddow, Mairi F.; Webster, Ruth L.; Mitchell, Charlotte J.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 15
• Pages of publication: 3119
• a: 9.9888 ± 0.001 Å
• b: 10.6897 ± 0.001 Å
• c: 13.5774 ± 0.0013 Å
• α: 85.729 ± 0.006°
• β: 68.552 ± 0.005°
• γ: 71.738 ± 0.005°
• Cell volume: 1280.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No