Information card for entry 7233072

Structure parameters

• Formula: C20 H24 N2 O4
• Calculated formula: C20 H24 N2 O4
• Title of publication: Hydrogen Tunneling Avoided: Enol-Formation From a Charge-tagged Phenyl Pyruvic Acid Derivative Evidenced by Tandem-MS, IR Ion Spectroscopy and Theory
• Authors of publication: Paul, Mathias; Peckelsen, Katrin; Thomulka, Thomas; Neudoerfl, Joerg; Martens, Jonathan; Berden, Giel; Oomens, Jos; Berkessel, Albrecht; Meijer, Anthony J. H. M.; Schäfer, Mathias
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2019
• a: 8.6578 ± 0.0003 Å
• b: 10.0035 ± 0.0004 Å
• c: 11.6371 ± 0.0004 Å
• α: 78.764 ± 0.001°
• β: 75.978 ± 0.001°
• γ: 67.163 ± 0.001°
• Cell volume: 895.44 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0476
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No