Information card for entry 2230689
Chemical name |
(5<i>R</i>)-3-(2-Chloroacetyl)-4-methyl-5-phenyl-1,3,4-oxadiazinan-2-one |
Formula |
C12 H13 Cl N2 O3 |
Calculated formula |
C12 H13 Cl N2 O3 |
SMILES |
ClCC(=O)N1N([C@@H](COC1=O)c1ccccc1)C |
Title of publication |
(5<i>R</i>)-3-(2-Chloroacetyl)-4-methyl-5-phenyl-1,3,4-oxadiazinan-2-one |
Authors of publication |
Caracelli, Ignez; Coelho, Daniel C. S.; Olivato, Paulo R.; Rodrigues, Alessandro; Tiekink, Edward R. T. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
7 |
Pages of publication |
o1571 - o1572 |
a |
9.4862 ± 0.0002 Å |
b |
9.6237 ± 0.0002 Å |
c |
13.2433 ± 0.0003 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1209.01 ± 0.05 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 |
0.0208 |
Residual factor for significantly intense reflections |
0.0204 |
Weighted residual factors for significantly intense reflections |
0.0536 |
Weighted residual factors for all reflections included in the refinement |
0.054 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.068 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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