Information card for entry 2021369
Chemical name |
<i>tert</i>-Butyl [1-(1,3-diethyl-4,6-dioxo-2-thioxohexahydropyrimidin-5-yl)-3-methyl-1-oxobutan-2-yl)carbamate |
Formula |
C18 H29 N3 O5 S |
Calculated formula |
C18 H29 N3 O5 S |
Title of publication |
Crystal structure, spectroscopic studies and theoretical studies of thiobarbituric acid derivatives: understanding the hydrogen-bonding patterns |
Authors of publication |
Sharma, Anamika; Zamisa, Sizwe J.; Noki, Sikabwe; Almarhoon, Zainab; El-Faham, Ayman; de la Torre, Beatriz G.; Albericio, Fernando |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2018 |
Journal volume |
74 |
Journal issue |
12 |
a |
8.3816 ± 0.0012 Å |
b |
9.6258 ± 0.0014 Å |
c |
24.297 ± 0.003 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1960.3 ± 0.5 Å3 |
Cell temperature |
100 ± 2 K |
Ambient diffraction temperature |
100 ± 2 K |
Number of distinct elements |
5 |
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 |
0.0303 |
Residual factor for significantly intense reflections |
0.0283 |
Weighted residual factors for significantly intense reflections |
0.0688 |
Weighted residual factors for all reflections included in the refinement |
0.0699 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.043 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
Yes |
Has Fobs |
Yes |
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https://www.crystallography.net/2021369.html