Information card for entry 7155367

Structure parameters

• Formula: C14 H17 N O3
• Calculated formula: C14 H17 N O3
• SMILES: O[C@@H]1[C@H](O[C@@H]2C(=O)N([C@H]12)C(C)C)c1ccccc1.O[C@H]1[C@@H](O[C@H]2C(=O)N([C@@H]12)C(C)C)c1ccccc1
• Title of publication: Diastereoselective synthesis of 3-acetoxy-4-(3-aryloxiran-2-yl)azetidin-2-ones and their transformation into 3,4-oxolane-fused bicyclic β-lactams.
• Authors of publication: Piens, Nicola; De Craene, Sven; Franceus, Jorick; Mollet, Karen; Van Hecke, Kristof; Desmet, Tom; D'hooghe, Matthias
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 47
• Pages of publication: 11279 - 11288
• a: 16.3439 ± 0.0005 Å
• b: 5.9484 ± 0.0002 Å
• c: 12.9762 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1261.55 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No