Information card for entry 1556053

Structure parameters

• Chemical name: (3S,4S,5S)-benzyl 3-(4-chlorophenyl)-4-formyl- 5-(2-methoxy-2-oxoethyl)-1,2-oxazinane-2-carboxylate
• Formula: C22 H22 Cl N O6
• Calculated formula: C22 H22 Cl N O6
• SMILES: Clc1ccc([C@H]2N(OC[C@@H](CC(=O)OC)[C@@H]2C=O)C(=O)OCc2ccccc2)cc1
• Title of publication: d⁰a³ Synthon Equivalents for the Stereocontrolled Synthesis of Functionalized 1,4-Amino Alcohol Precursors.
• Authors of publication: Drelich, Piotr; Moczulski, Marek; Albrecht, Łukasz
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 3143 - 3146
• a: 21.5482 ± 0.0011 Å
• b: 6.1634 ± 0.0003 Å
• c: 16.9021 ± 0.0007 Å
• α: 90°
• β: 111.981 ± 0.003°
• γ: 90°
• Cell volume: 2081.59 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0244
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No