Information card for entry 2011995
Chemical name |
6-benzyl-3,3-dimethylmorpholine-2,5-dione |
Formula |
C13 H15 N O3 |
Calculated formula |
C13 H15 N O3 |
SMILES |
O1C(=O)C(NC(=O)C1Cc1ccccc1)(C)C |
Title of publication |
(±)-6-Benzyl-3,3-dimethylmorpholine-2,5-dione and its 5-monothio and 2,5-dithio derivatives |
Authors of publication |
Linden, Anthony; Ghorbani-Salman Pour, Fatemeh; Breitenmoser, Roland A.; Heimgartner, Heinz |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2001 |
Journal volume |
57 |
Journal issue |
5 |
Pages of publication |
634 - 637 |
a |
5.699 ± 0.002 Å |
b |
10.347 ± 0.003 Å |
c |
11.327 ± 0.004 Å |
α |
67.51 ± 0.02° |
β |
80.38 ± 0.03° |
γ |
80.35 ± 0.03° |
Cell volume |
604.5 ± 0.4 Å3 |
Cell temperature |
173 ± 1 K |
Ambient diffraction temperature |
173 ± 1 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 |
0.0913 |
Residual factor for significantly intense reflections |
0.0469 |
Weighted residual factors for all reflections included in the refinement |
0.1302 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.018 |
Diffraction radiation wavelength |
0.71069 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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