Information card for entry 2223253
Chemical name |
2,2-Dimethyl-5-[(3-nitroanilino)methylene]-1,3-dioxane-4,6-dione |
Formula |
C13 H12 N2 O6 |
Calculated formula |
C13 H12 N2 O6 |
SMILES |
O1C(=O)C(=CNc2cc(N(=O)=O)ccc2)C(=O)OC1(C)C |
Title of publication |
2,2-Dimethyl-5-[(3-nitroanilino)methylene]-1,3-dioxane-4,6-dione |
Authors of publication |
Zhou, Meng; Li, Rui; Ding, Zhen-Yu |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2009 |
Journal volume |
65 |
Journal issue |
9 |
Pages of publication |
o2171 |
a |
11.79 ± 0.0013 Å |
b |
8.7699 ± 0.0009 Å |
c |
14.0614 ± 0.0015 Å |
α |
90° |
β |
113.864 ± 0.001° |
γ |
90° |
Cell volume |
1329.6 ± 0.2 Å3 |
Cell temperature |
153 ± 2 K |
Ambient diffraction temperature |
153 ± 2 K |
Number of distinct elements |
4 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/c 1 |
Hall space group symbol |
-P 2ybc |
Residual factor for all reflections |
0.043 |
Residual factor for significantly intense reflections |
0.036 |
Weighted residual factors for significantly intense reflections |
0.095 |
Weighted residual factors for all reflections included in the refinement |
0.101 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.05 |
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/2223253.html