Information card for entry 7110500

Structure parameters

• Chemical name: (2S,4S,4aS,5S)-2-[(4-methoxybenzyl)oxy]-4,5-diphenylperhydroazeto- [1,2-b][1,2]oxazin-6-one
• Formula: C29 H31 N O4
• Calculated formula: C29 H31 N O4
• 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: 18.7886 ± 0.0004 Å
• b: 7.41628 ± 0.00019 Å
• c: 19.364 ± 0.0003 Å
• α: 90°
• β: 116.209 ± 0.0016°
• γ: 90°
• Cell volume: 2420.8 ± 0.09 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections: 0.1367
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections: 1.055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No