Information card for entry 2205967
| Chemical name |
1-[Bis(4,5-hydroxymethyl)-1,2,3-triazol-1-ylmethyl]thymine |
| Formula |
C10 H13 N5 O4 |
| Calculated formula |
C10 H13 N5 O4 |
| SMILES |
O=C1N(C=C(C(=O)N1)C)Cn1nnc(c1CO)CO |
| Title of publication |
1-[4,5-Bis(hydroxymethyl)-1,2,3-triazol-1-ylmethyl]thymine |
| Authors of publication |
Stash, Adam I.; Zavodnik, Valery E.; Zavgorodny, Sergei G.; Gurskaya, Galina V.; Tsirelson, Vladimir G. |
| Journal of publication |
Acta Crystallographica Section E |
| Year of publication |
2005 |
| Journal volume |
61 |
| Journal issue |
6 |
| Pages of publication |
o1721 - o1723 |
| a |
4.516 ± 0.001 Å |
| b |
11.618 ± 0.002 Å |
| c |
11.481 ± 0.002 Å |
| α |
90° |
| β |
91.43 ± 0.02° |
| γ |
90° |
| Cell volume |
602.2 ± 0.2 Å3 |
| Cell temperature |
293 ± 2 K |
| Ambient diffraction temperature |
293 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
4 |
| Hermann-Mauguin space group symbol |
P 1 21 1 |
| Hall space group symbol |
P 2yb |
| Residual factor for all reflections |
0.0389 |
| Residual factor for significantly intense reflections |
0.0303 |
| Weighted residual factors for significantly intense reflections |
0.0835 |
| Weighted residual factors for all reflections included in the refinement |
0.0864 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.036 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/2205967.html
