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Information card for entry 2221206
Preview
Coordinates | 2221206.cif |
---|---|
Structure factors | 2221206.hkl |
Original IUCr paper | HTML |
Chemical name | 3-{1-[4-(2-Methylpropyl)phenyl]ethyl}-1-(morpholinomethyl)-4-(4-nitrobenzylideneamino)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
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Formula | C26 H32 N6 O3 S |
Calculated formula | C26 H32 N6 O3 S |
SMILES | S=C1N(N=C(N1/N=C/c1ccc(N(=O)=O)cc1)C(c1ccc(cc1)CC(C)C)C)CN1CCOCC1 |
Title of publication | 3-{1-[4-(2-Methylpropyl)phenyl]ethyl}-1-(morpholinomethyl)-4-(4-nitrobenzylideneamino)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
Authors of publication | Fun, Hoong-Kun; Chantrapromma, Suchada; Sujith, K. V.; Kalluraya, B. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 3 |
Pages of publication | o495 - o496 |
a | 10.3104 ± 0.0001 Å |
b | 16.965 ± 0.0002 Å |
c | 17.1863 ± 0.0002 Å |
α | 62.656 ± 0.001° |
β | 79.907 ± 0.001° |
γ | 78.307 ± 0.001° |
Cell volume | 2603.16 ± 0.06 Å3 |
Cell temperature | 100 ± 0.1 K |
Ambient diffraction temperature | 100 ± 0.1 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.075 |
Residual factor for significantly intense reflections | 0.054 |
Weighted residual factors for significantly intense reflections | 0.142 |
Weighted residual factors for all reflections included in the refinement | 0.161 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2221206.html
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Users of the data should acknowledge the original authors of the
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