Information card for entry 7110501

Structure parameters

• Chemical name: (2R,3S,3aS,4S,6S)-6-[(4-methoxybenzyl)oxy]-3-nitro-2,4- diphenylperhydroisoxazolo[2,3-b][1,2]oxazine
• Formula: C26 H26 N2 O6
• Calculated formula: C26 H26 N2 O6
• SMILES: O1N2O[C@@H](OCc3ccc(OC)cc3)C[C@H]([C@@H]2[C@H](N(=O)=O)[C@H]1c1ccccc1)c1ccccc1.O1N2O[C@H](OCc3ccc(OC)cc3)C[C@@H]([C@H]2[C@@H](N(=O)=O)[C@@H]1c1ccccc1)c1ccccc1
• Title of publication: A simple entry towards novel bi- and tricyclic N-oxy-β-lactams by high pressure promoted tandem [4 + 2]/[3 + 2] cycloadditions of enol ethers and β-nitrostyrene
• Authors of publication: Kuster, George J.; Kalmoua, Faysal; Scheeren, Hans W.; de Gelder, Rene
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 9
• Pages of publication: 855
• a: 8.9646 ± 0.0006 Å
• b: 9.4791 ± 0.0008 Å
• c: 14.7752 ± 0.0004 Å
• α: 95.628 ± 0.005°
• β: 100.851 ± 0.005°
• γ: 103.968 ± 0.006°
• Cell volume: 1182.99 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections: 0.1169
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections: 1.037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No