Information card for entry 4037920

Structure parameters

• Formula: C8 H11 N O4
• Calculated formula: C8 H11 N O4
• SMILES: o1c(cc(NC(=O)C)c1)C(=O)C.O
• Title of publication: Exploiting Chitin as a Source of Biologically Fixed Nitrogen: Formation and Full Characterization of Small-Molecule Hetero- and Carbocyclic Pyrolysis Products.
• Authors of publication: Nikahd, Maryam; Mikusek, Jiri; Yu, Li-Juan; Coote, Michelle L.; Banwell, Martin G.; Ma, Chenxi; Gardiner, Michael G.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 6.816 ± 0.0004 Å
• b: 11.4782 ± 0.0005 Å
• c: 11.3108 ± 0.0005 Å
• α: 90°
• β: 102.768 ± 0.005°
• γ: 90°
• Cell volume: 863.02 ± 0.08 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0941
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No