Information card for entry 4116962

Structure parameters

• Common name: 5(4H)-oxazolone from Z-TOAC-OH
• Formula: C18 H23 N2 O4
• Calculated formula: C18 H23 N2 O4
• Title of publication: Reactive Intermediates in Peptide Synthesis: First Crystal Structures and ab Initio Calculations of 2-Alkoxy-5(4H)-oxazolones from Urethane-Protected Amino Acids
• Authors of publication: Marco Crisma; Giovanni Valle; Fernando Formaggio; Claudio Toniolo; Alessandro Bagno
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 4136 - 4142
• a: 11.868 ± 0.002 Å
• b: 12.29 ± 0.002 Å
• c: 12.866 ± 0.002 Å
• α: 90°
• β: 103 ± 0.2°
• γ: 90°
• Cell volume: 1828.5 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.062
• Goodness-of-fit parameter for significantly intense reflections: 0.689
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No