Information card for entry 2009092
Chemical name |
2-(3,5-Dinitropyridyl-2-oxy)-3,5,7-trimethylcyclohepta-2,4,6-trien-1-one |
Formula |
C15 H13 N3 O6 |
Calculated formula |
C15 H13 N3 O6 |
SMILES |
n1c(Oc2c(=O)c(cc(cc2C)C)C)c(N(=O)=O)cc(N(=O)=O)c1 |
Title of publication |
2-(3,5-Dinitropyridyl-2-oxy)-3,5,7-trimethylcyclohepta-2,4,6-trien-1-one |
Authors of publication |
Borbulevych, Oleg Ya.; Kurbatov, Sergey V.; Vaslyaeva, Galina S.; Antipin, Michail Yu.; Olekhnovich, Lev P. |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
1999 |
Journal volume |
55 |
Journal issue |
11 |
Pages of publication |
1920 - 1921 |
a |
12.996 ± 0.005 Å |
b |
10.106 ± 0.005 Å |
c |
12.717 ± 0.011 Å |
α |
90° |
β |
110.35 ± 0.06° |
γ |
90° |
Cell volume |
1566 ± 1.8 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 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 |
0.08 |
Residual factor for significantly intense reflections |
0.057 |
Weighted residual factors for all reflections |
0.161 |
Weighted residual factors for all reflections included in the refinement |
0.131 |
Goodness-of-fit parameter for all reflections |
1.08 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.14 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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