Information card for entry 2240476
Chemical name |
3-Mesityl-1-[(pyridin-2-yl)methyl]-3,4,5,6-tetrahydropyrimidin-1-ium bromide monohydrate |
Formula |
C19 H26 Br N3 O |
Calculated formula |
C19 H26 Br N3 O |
SMILES |
[Br-].O.n1ccccc1CN1CCC[N+](=C1)c1c(cc(cc1C)C)C |
Title of publication |
Crystal structure of 3-mesityl-1-[(pyridin-2-yl)methyl]-3,4,5,6-tetrahydropyrimidin-1-ium bromide monohydrate |
Authors of publication |
Quo, Qi; Yang, Liangru; Mao, Pu; Xiao, Yongmei; Yuan, Jinwei |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2015 |
Journal volume |
71 |
Journal issue |
4 |
Pages of publication |
o224 |
a |
15.5868 ± 0.0005 Å |
b |
14.6323 ± 0.0004 Å |
c |
17.0439 ± 0.0006 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
3887.2 ± 0.2 Å3 |
Cell temperature |
291 ± 2 K |
Ambient diffraction temperature |
291.15 K |
Number of distinct elements |
5 |
Space group number |
61 |
Hermann-Mauguin space group symbol |
P b c a |
Hall space group symbol |
-P 2ac 2ab |
Residual factor for all reflections |
0.0923 |
Residual factor for significantly intense reflections |
0.0509 |
Weighted residual factors for significantly intense reflections |
0.1152 |
Weighted residual factors for all reflections included in the refinement |
0.1341 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.028 |
Diffraction radiation wavelength |
0.7107 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2240476.html