Information card for entry 2018170
Chemical name
3-[2-amino-6-(3-hydroxy-3,3-dimethylprop-1-yn-1-yl)pyrimidin-4-yl]-1,1- dimethylprop-2-yn-1-ol
Formula
C14 H17 N3 O2
Calculated formula
C14 H17 N3 O2
SMILES
c1(nc(cc(C#CC(C)(C)O)n1)C#CC(C)(C)O)N
Title of publication
Supramolecular structures constructed by 3-(2-amino-6-chloropyrimidin-4-yl)-1,1-dimethylprop-2-yn-1-ol monohydrate and 3-[2-amino-6-(3-hydroxy-3,3-dimethylprop-1-yn-1-yl)pyrimidin-4-yl]-1,1-dimethylprop-2-yn-1-ol
Authors of publication
Cheng, Yuan; Chen, Lu-Sheng; Liu, Qi-Kui; Wu, Jun; Guo, Dian-Shun
Journal of publication
Acta Crystallographica Section C
Year of publication
2011
Journal volume
67
Journal issue
7
Pages of publication
o244 - o248
a
7.9966 ± 0.0017 Å
b
9.737 ± 0.002 Å
c
9.833 ± 0.002 Å
α
78.976 ± 0.003°
β
86.217 ± 0.003°
γ
73.104 ± 0.003°
Cell volume
719 ± 0.3 Å3
Cell temperature
173 ± 2 K
Ambient diffraction temperature
173 ± 2 K
Number of distinct elements
4
Space group number
2
Hermann-Mauguin space group symbol
P -1
Hall space group symbol
-P 1
Residual factor for all reflections
0.0512
Residual factor for significantly intense reflections
0.045
Weighted residual factors for significantly intense reflections
0.1087
Weighted residual factors for all reflections included in the refinement
0.1122
Goodness-of-fit parameter for all reflections included in the refinement
1.023
Diffraction radiation wavelength
0.71073 Å
Diffraction radiation type
MoKα
Has coordinates
Yes
Has disorder
No
Has Fobs
Yes
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https://www.crystallography.net/2018170.html