Information card for entry 2220270
Chemical name |
(4<i>R</i>)-4-(2-Allyl-2<i>H</i>-1,2,3-triazol-4-yl)-1,2-<i>O</i>- isopropylidene-L-threose |
Formula |
C12 H17 N3 O4 |
Calculated formula |
C12 H17 N3 O4 |
SMILES |
O1[C@H]2[C@@H](OC1(C)C)O[C@@H]([C@@H]2O)c1nn(nc1)CC=C |
Title of publication |
(4<i>R</i>)-4-(2-Allyl-2<i>H</i>-1,2,3-triazol-4-yl)-1,2-<i>O</i>-isopropylidene-<small>L</small>-threose |
Authors of publication |
Jenkinson, Sarah F.; Best, Daniel; Wilson, Francis X.; Fleet, George W. J.; Watkin, David J. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2008 |
Journal volume |
64 |
Journal issue |
12 |
Pages of publication |
o2361 |
a |
5.3959 ± 0.0002 Å |
b |
9.6233 ± 0.0003 Å |
c |
25.4532 ± 0.0009 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1321.69 ± 0.08 Å3 |
Cell temperature |
150 K |
Ambient diffraction temperature |
150 K |
Number of distinct elements |
4 |
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 |
0.0589 |
Residual factor for significantly intense reflections |
0.0413 |
Weighted residual factors for all reflections |
0.0975 |
Weighted residual factors for significantly intense reflections |
0.0903 |
Weighted residual factors for all reflections included in the refinement |
0.0975 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.9246 |
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/2220270.html