Information card for entry 1502204

Structure parameters

• Formula: C15 H21 N O4 S
• Calculated formula: C15 H21 N O4 S
• SMILES: C(=O)([C@H](/C=C/c1ccc(cc1)OC)NS(C(C)(C)C)=O)O
• 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: 5.8864 ± 0.0002 Å
• b: 13.4539 ± 0.0004 Å
• c: 20.4973 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1623.28 ± 0.09 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• 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: 0.0356
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No