Information card for entry 4037925

Structure parameters

• Formula: C6 H7 N O2
• Calculated formula: C6 H7 N O2
• SMILES: o1ccc(NC(=O)C)c1
• 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: 9.652 ± 0.0004 Å
• b: 9.3307 ± 0.0005 Å
• c: 13.2182 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1190.43 ± 0.1 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No