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Information card for entry 7154608
Preview
Coordinates | 7154608.cif |
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Original paper (by DOI) | HTML |
Formula | C20 H14 N6 O4 |
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Calculated formula | C20 H14 N6 O4 |
SMILES | O=C1c2n(nnc2C(=O)c2nnn(c12)c1ccc(OC)cc1)c1ccc(OC)cc1 |
Title of publication | Metal-free cycloaddition to synthesize naphtho[2,3-d][1,2,3]triazole-4,9-diones. |
Authors of publication | Chen, Ping-Fan; Kuo, Kung-Kai; Vandavasi, Jaya Kishore; Boominathan, Siva Senthil Kumar; Chen, Chung-Yu; Wang, Jeh-Jeng |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2015 |
Journal volume | 13 |
Journal issue | 35 |
Pages of publication | 9261 - 9266 |
a | 17.0052 ± 0.0007 Å |
b | 17.3045 ± 0.0008 Å |
c | 19.3461 ± 0.0008 Å |
α | 74.882 ± 0.004° |
β | 64.37 ± 0.004° |
γ | 64.823 ± 0.004° |
Cell volume | 4624.5 ± 0.4 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 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 | 0.0904 |
Residual factor for significantly intense reflections | 0.053 |
Weighted residual factors for significantly intense reflections | 0.1011 |
Weighted residual factors for all reflections included in the refinement | 0.1183 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
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/7154608.html
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Users of the data should acknowledge the original authors of the
structural data.