Information card for entry 2221479
Chemical name |
1-[4-(2,3,4,6-Tetra-<i>O</i>-acetyl-β-D- allopyranosyloxy)benzylidene]thiosemicarbazide |
Formula |
C22 H27 N3 O10 S |
Calculated formula |
C22 H27 N3 O10 S |
SMILES |
S=C(NN=Cc1ccc(O[C@@H]2O[C@@H]([C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]2OC(=O)C)COC(=O)C)cc1)N |
Title of publication |
1-[4-(2,3,4,6-Tetra-<i>O</i>-acetyl-β-<small>D</small>-allopyranosyloxy)benzylidene]thiosemicarbazide |
Authors of publication |
Fu, Li; Yin, Xiu-juan; Zheng, Lei; Li, Ying; Yin, Shu-fan |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2009 |
Journal volume |
65 |
Journal issue |
4 |
Pages of publication |
o679 |
a |
9.848 ± 0.003 Å |
b |
11.515 ± 0.003 Å |
c |
23.25 ± 0.004 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
2636.5 ± 1.2 Å3 |
Cell temperature |
292 ± 2 K |
Ambient diffraction temperature |
292 ± 2 K |
Number of distinct elements |
5 |
Space group number |
19 |
Hermann-Mauguin space group symbol |
P 21 21 21 |
Hall space group symbol |
P 2ac 2ab |
Residual factor for all reflections |
0.1368 |
Residual factor for significantly intense reflections |
0.062 |
Weighted residual factors for significantly intense reflections |
0.1553 |
Weighted residual factors for all reflections included in the refinement |
0.1952 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.066 |
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/2221479.html