Information card for entry 7159013

Structure parameters

• Common name: 45.10F2
• Chemical name: 45.10F2
• Formula: C18 H21 N O5
• Calculated formula: C18 H21 N O5
• SMILES: O1[C@H]([C@H]2[C@](C[C@@H]1[C@@H]2OCc1ccccc1)(C(=O)OCC)C#N)OC
• Title of publication: Stable d-xylose ditriflate in divergent syntheses of dihydroxy prolines, pyrrolidines, tetrahydrofuran-2-carboxylic acids, and cyclic β-amino acids
• Authors of publication: Balo, Rosalino; Fernández, Alberto G.; Chopdat, Adam; Ayadi, Soufian El; Kato, Atsushi; Estévez, Ramón J.; Fleet, George W. J.; Estévez, Juan C.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 5.83 ± 0.0005 Å
• b: 16.7011 ± 0.0012 Å
• c: 8.443 ± 0.0006 Å
• α: 90°
• β: 90.811 ± 0.005°
• γ: 90°
• Cell volume: 821.99 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0737
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No