Information card for entry 4518421

Structure parameters

• Chemical name: '((2R,3S,4S,6S)-3-acetoxy-6-(4-isopropylphenyl)- 4-(picolinamido)tetrahydro-2H-pyran-2-yl)methyl acetate'
• Formula: C25 H30 N2 O6
• Calculated formula: C25 H30 N2 O6
• SMILES: [C@H]1([C@H]([C@@H](NC(=O)c2ccccn2)C[C@H](O1)c1ccc(cc1)C(C)C)OC(=O)C)COC(=O)C
• Title of publication: Diastereoselective Pd-Catalyzed Anomeric C(sp3)–H Activation: Synthesis of α-(Hetero)aryl C-Glycosides
• Authors of publication: Ghouilem, Juba; Tran, Christine; Grimblat, Nicolas; Retailleau, Pascal; Alami, Mouad; Gandon, Vincent; Messaoudi, Samir
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 1818 - 1826
• a: 10.0246 ± 0.0004 Å
• b: 11.6273 ± 0.0004 Å
• c: 21.2713 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2479.36 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0613
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No