Information card for entry 2204151
Chemical name |
3,4,5,6-tetrahydro-5-methyl-6-phenyl-4-propyl-2H-1,3,4-oxadiazin-2-one |
Formula |
C13 H18 N2 O2 |
Calculated formula |
C13 H18 N2 O2 |
SMILES |
O1C(=O)NN([C@H]([C@H]1c1ccccc1)C)CCC |
Title of publication |
(5<i>S</i>,6<i>R</i>)-3,4,5,6-Tetrahydro-5-methyl-6-phenyl-4-propyl-2<i>H</i>-1,3,4-oxadiazin-2-one |
Authors of publication |
Lisa F. Szczepura; Shawn R. Hitchcock; George P. Nora |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2004 |
Journal volume |
60 |
Journal issue |
9 |
Pages of publication |
o1467 - o1469 |
a |
7.7432 ± 0.0004 Å |
b |
8.8457 ± 0.0004 Å |
c |
19.2021 ± 0.0009 Å |
α |
90° |
β |
91.69 ± 0.001° |
γ |
90° |
Cell volume |
1314.66 ± 0.11 Å3 |
Cell temperature |
193 ± 2 K |
Ambient diffraction temperature |
193 ± 2 K |
Number of distinct elements |
4 |
Space group number |
4 |
Hermann-Mauguin space group symbol |
P 1 21 1 |
Hall space group symbol |
P 2yb |
Residual factor for all reflections |
0.0319 |
Residual factor for significantly intense reflections |
0.031 |
Weighted residual factors for significantly intense reflections |
0.087 |
Weighted residual factors for all reflections included in the refinement |
0.088 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.087 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2204151.html