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Information card for entry 4032325
Preview
Coordinates | 4032325.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C8 H9 N3 O |
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Calculated formula | C8 H9 N3 O |
SMILES | c1ccccc1/C(=N/N)/C=N/O |
Title of publication | Alternative Route Toward Nitrones: Experimental and Theoretical Findings. |
Authors of publication | Safin, Damir A.; Mitoraj, Mariusz P.; Babashkina, Maria G.; Kubisiak, Piotr; Robeyns, Koen; Filinchuk, Yaroslav |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 3 |
Pages of publication | 1666 - 1675 |
a | 11.9213 ± 0.0006 Å |
b | 4.6621 ± 0.0002 Å |
c | 15.1386 ± 0.0007 Å |
α | 90° |
β | 104.387 ± 0.005° |
γ | 90° |
Cell volume | 814.99 ± 0.07 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0572 |
Residual factor for significantly intense reflections | 0.0492 |
Weighted residual factors for significantly intense reflections | 0.1256 |
Weighted residual factors for all reflections included in the refinement | 0.131 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
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/4032325.html
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Users of the data should acknowledge the original authors of the
structural data.