Information card for entry 4126125

Structure parameters

• Formula: C10 H11 N O3
• Calculated formula: C10 H11 N O3
• SMILES: O=C(O)C(=O)c1ccc(N(C)C)cc1
• Title of publication: Hydrogen Tunneling above Room Temperature Evidenced by Infrared Ion Spectroscopy.
• Authors of publication: Schäfer, Mathias; Peckelsen, Katrin; Paul, Mathias; Martens, Jonathan; Oomens, Jos; Berden, Giel; Berkessel, Albrecht; Meijer, Anthony J. H. M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 16
• Pages of publication: 5779 - 5786
• a: 20.0813 ± 0.0006 Å
• b: 7.5198 ± 0.0002 Å
• c: 12.1237 ± 0.0003 Å
• α: 90°
• β: 91.565 ± 0.001°
• γ: 90°
• Cell volume: 1830.09 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No