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Information card for entry 4037917
Preview
Coordinates | 4037917.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C7 H9 N O2 |
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Calculated formula | C7 H9 N O2 |
SMILES | O=C1C(=CCC1)NC(=O)C |
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 | 18.5157 ± 0.001 Å |
b | 9.4421 ± 0.0005 Å |
c | 7.9012 ± 0.0004 Å |
α | 90° |
β | 101.918 ± 0.005° |
γ | 90° |
Cell volume | 1351.57 ± 0.13 Å3 |
Cell temperature | 150 ± 0.1 K |
Ambient diffraction temperature | 150 ± 0.1 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0572 |
Residual factor for significantly intense reflections | 0.0473 |
Weighted residual factors for significantly intense reflections | 0.1089 |
Weighted residual factors for all reflections included in the refinement | 0.1168 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4037917.html
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Users of the data should acknowledge the original authors of the
structural data.