Information card for entry 2208171
Chemical name |
6-(4-Chlorophenyl)-3-(D-gluco-pentitol-1-yl)-7H-1,2,4- triazolo[3,4-b][1,3,4]thiadiazine |
Formula |
C15 H17 Cl N4 O5 S |
Calculated formula |
C15 H17 Cl N4 O5 S |
SMILES |
Clc1ccc(cc1)C1=Nn2c(SC1)nnc2[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO |
Title of publication |
6-(4-Chlorophenyl)-3-(<small>D</small>-<i>gluco</i>-pentitol-1-yl)-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine |
Authors of publication |
Li-Xue Zhang; San-Nu Zhou; Jian-Yu Jin; Mao-Lin Hu; An-Jiang Zhang |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2006 |
Journal volume |
62 |
Journal issue |
2 |
Pages of publication |
o434 - o436 |
a |
8.5235 ± 0.0008 Å |
b |
8.0933 ± 0.0007 Å |
c |
12.3116 ± 0.0011 Å |
α |
90° |
β |
94.681 ± 0.002° |
γ |
90° |
Cell volume |
846.46 ± 0.13 Å3 |
Cell temperature |
298 ± 2 K |
Ambient diffraction temperature |
298 ± 2 K |
Number of distinct elements |
6 |
Space group number |
4 |
Hermann-Mauguin space group symbol |
P 1 21 1 |
Hall space group symbol |
P 2yb |
Residual factor for all reflections |
0.0314 |
Residual factor for significantly intense reflections |
0.0299 |
Weighted residual factors for significantly intense reflections |
0.0688 |
Weighted residual factors for all reflections included in the refinement |
0.0697 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.052 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2208171.html