Information card for entry 4022581

Structure parameters

• Chemical name: (4R,3'R,4'S)-2-[2-tert-Butyl-3-(4-chlorophenyl)-4-methyl[1,2]oxazetidin-4-yl]- 4-isopropyl-4,5-dihydrooxazole
• Formula: C19 H31 Cl N2 O2
• Calculated formula: C19 H27 Cl N2 O2
• SMILES: Clc1ccc([C@@H]2[C@](ON2C(C)(C)C)(C2=N[C@@H](CO2)C(C)C)C)cc1
• Title of publication: Synthesis of Enantiomerically Enriched Oxazolinyl[1,2]Oxazetidines
• Authors of publication: Renzo Luisi; Vito Capriati; Saverio Florio; Eliana Piccolo
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 10187 - 10190
• a: 6.187 ± 0.001 Å
• b: 16.721 ± 0.001 Å
• c: 18.792 ± 0.001 Å
• α: 90 ± 0.01°
• β: 90 ± 0.01°
• γ: 90 ± 0.01°
• Cell volume: 1944.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0508
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No