Information card for entry 1502205

Structure parameters

• Formula: C18 H17 N O5
• Calculated formula: C18 H17 N O5
• SMILES: [C@H]1([C@@H]([C@@H](C(=O)O1)NC(=O)OCc1ccccc1)O)c1ccccc1
• Title of publication: Synthesis of β,γ-dihydroxyhomotyrosines by a tandem Petasis-asymmetric dihydroxylation approach.
• Authors of publication: Churches, Quentin I.; White, Jonathan M.; Hutton, Craig A.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 2900 - 2903
• a: 5.004 ± 0.0001 Å
• b: 20.1705 ± 0.0004 Å
• c: 15.9818 ± 0.0003 Å
• α: 90°
• β: 96.053 ± 0.002°
• γ: 90°
• Cell volume: 1604.1 ± 0.05 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No