Information card for entry 2212145
Common name |
1-(2',3'-dideoxy-4-H-2,3,5,6-tetradydro-1,4-thiazine-1,1 -dioxides-/b-D-ribo-furanosyl)uracil |
Chemical name |
1-[(4aS,5R,7R,7aS)-7-Hydroxymethyl-3,4,4a,5,7,7a-hexahydro-2H- furo[3,4-b][1,4]thiazin-5-yl]pyrimidine-2,4(1H,3H)-dione |
Formula |
C11 H15 N3 O6 S |
Calculated formula |
C11 H15 N3 O6 S |
SMILES |
C1CN[C@@H]2[C@@H]([C@@H](CO)O[C@H]2N2C(=O)NC(=O)C=C2)S1(=O)=O |
Title of publication |
1-[(4a<i>S</i>,5<i>R</i>,7<i>R</i>,7a<i>S</i>)-7-Hydroxymethyl-3,4,4a,5,7,7a-hexahydro-2<i>H</i>-furo[3,4-<i>b</i>][1,4]thiazin-5-yl]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione |
Authors of publication |
Sun, Jing-Bo; Yang, Hua; Wu, Jin-Chang |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2007 |
Journal volume |
63 |
Journal issue |
2 |
Pages of publication |
o978 - o979 |
a |
5.365 ± 0.004 Å |
b |
7.13 ± 0.005 Å |
c |
17.272 ± 0.014 Å |
α |
90° |
β |
90.39 ± 0.03° |
γ |
90° |
Cell volume |
660.7 ± 0.9 Å3 |
Cell temperature |
285 ± 2 K |
Ambient diffraction temperature |
285 ± 2 K |
Number of distinct elements |
5 |
Space group number |
4 |
Hermann-Mauguin space group symbol |
P 1 21 1 |
Hall space group symbol |
P 2yb |
Residual factor for all reflections |
0.0553 |
Residual factor for significantly intense reflections |
0.0412 |
Weighted residual factors for significantly intense reflections |
0.1005 |
Weighted residual factors for all reflections included in the refinement |
0.1084 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.082 |
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/2212145.html