Information card for entry 1553624
| Formula |
C14 H8 Br3 N3 |
| Calculated formula |
C14 H8 Br3 N3 |
| SMILES |
n1(nnc(c1)c1ccccc1)c1c(cc(cc1Br)Br)Br |
| Title of publication |
Regioselective Zn(OAc)2-catalyzed azide–alkyne cycloaddition in water: the green click-chemistry |
| Authors of publication |
Morozova, Maria A.; Yusubov, Mekhman S.; Kratochvil, Bohumil; Eigner, Václav; Bondarev, Alexander A.; Yoshimura, Akira; Saito, Akio; Zhdankin, Viktor V.; Trusova, Marina E.; Postnikov, Pavel S. |
| Journal of publication |
Organic Chemistry Frontiers |
| Year of publication |
2017 |
| Journal volume |
4 |
| Journal issue |
6 |
| Pages of publication |
978 |
| a |
16.2913 ± 0.0007 Å |
| b |
10.0932 ± 0.0004 Å |
| c |
19.7897 ± 0.0008 Å |
| α |
90° |
| β |
112.895 ± 0.0012° |
| γ |
90° |
| Cell volume |
2997.7 ± 0.2 Å3 |
| Cell temperature |
180 K |
| Ambient diffraction temperature |
180 K |
| Number of distinct elements |
4 |
| Space group number |
14 |
| Hermann-Mauguin space group symbol |
P 1 21/n 1 |
| Hall space group symbol |
-P 2yn |
| Residual factor for all reflections |
0.0659 |
| Residual factor for significantly intense reflections |
0.0374 |
| Weighted residual factors for all reflections |
0.0956 |
| Weighted residual factors for significantly intense reflections |
0.0746 |
| Weighted residual factors for all reflections included in the refinement |
0.0956 |
| Goodness-of-fit parameter for all reflections included in the refinement |
0.9177 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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