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Information card for entry 4037916
Preview
Coordinates | 4037916.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C8 H9 N O3 |
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Calculated formula | C8 H9 N O3 |
SMILES | C1(=O)C(=C/C(=C/C)O1)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 | 4.6446 ± 0.0008 Å |
b | 8.456 ± 0.002 Å |
c | 10.71 ± 0.0016 Å |
α | 89.422 ± 0.018° |
β | 86.974 ± 0.013° |
γ | 80.489 ± 0.018° |
Cell volume | 414.27 ± 0.14 Å3 |
Cell temperature | 150 ± 0.1 K |
Ambient diffraction temperature | 150 ± 0.1 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 | 0.103 |
Residual factor for significantly intense reflections | 0.0872 |
Weighted residual factors for significantly intense reflections | 0.2302 |
Weighted residual factors for all reflections included in the refinement | 0.2656 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/4037916.html
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