Information card for entry 2240494
Chemical name |
2-{[1-(4-Bromobenzyl)-1<i>H</i>-1,2,3-triazol-4-yl]methoxy}naphthalene-1,4-dione |
Formula |
C20 H14 Br N3 O3 |
Calculated formula |
C20 H14 Br N3 O3 |
SMILES |
c1cccc2C(=O)C=C(C(=O)c12)OCc1cn(Cc2ccc(cc2)Br)nn1 |
Title of publication |
Crystal structure of 2-{[1-(4-bromobenzyl)-1<i>H</i>-1,2,3-triazol-4-yl]methoxy}naphthalene-1,4-dione |
Authors of publication |
Raja, Rajamani; Kandhasamy, Subramani; Perumal, Paramasivam T.; SubbiahPandi, A. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2015 |
Journal volume |
71 |
Journal issue |
4 |
Pages of publication |
o231 - o232 |
a |
16.4383 ± 0.0005 Å |
b |
13.1684 ± 0.0004 Å |
c |
8.2255 ± 0.0002 Å |
α |
90° |
β |
90.827 ± 0.001° |
γ |
90° |
Cell volume |
1780.36 ± 0.09 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
5 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/c 1 |
Hall space group symbol |
-P 2ybc |
Residual factor for all reflections |
0.0795 |
Residual factor for significantly intense reflections |
0.0435 |
Weighted residual factors for significantly intense reflections |
0.1036 |
Weighted residual factors for all reflections included in the refinement |
0.1192 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.013 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2240494.html