Information card for entry 2229757
Common name |
4-({[4-Amino-6-(p-bromobenzyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl] sulfanyl}acetyl)-3-phenylsydnone |
Chemical name |
4-({[4-Amino-6-(<i>p</i>-bromobenzyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl] sulfanyl}acetyl)-3-phenylsydnone |
Formula |
C20 H15 Br N6 O4 S |
Calculated formula |
C20 H15 Br N6 O4 S |
SMILES |
Brc1ccc(Cc2nnc(SCC(=O)C3=N(=NOC3=O)c3ccccc3)n(N)c2=O)cc1 |
Title of publication |
4-({[4-Amino-6-(<i>p</i>-bromobenzyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfanyl}acetyl)-3-phenylsydnone |
Authors of publication |
Fun, Hoong-Kun; Quah, Ching Kheng; Nithinchandra; Kalluraya, Balakrishna |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
4 |
Pages of publication |
o1004 |
a |
6.3842 ± 0.0003 Å |
b |
10.0832 ± 0.0005 Å |
c |
17.1563 ± 0.0008 Å |
α |
104.873 ± 0.001° |
β |
93.507 ± 0.001° |
γ |
98.189 ± 0.001° |
Cell volume |
1050.99 ± 0.09 Å3 |
Cell temperature |
100 K |
Ambient diffraction temperature |
100 K |
Number of distinct elements |
6 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.0423 |
Residual factor for significantly intense reflections |
0.0324 |
Weighted residual factors for significantly intense reflections |
0.084 |
Weighted residual factors for all reflections included in the refinement |
0.0893 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.03 |
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/2229757.html