Information card for entry 2230134
Chemical name |
5-<i>tert</i>-Butyl 1-ethyl 3-amino-1,4,5,6-tetrahydropyrrolo[3,4-<i>c</i>]pyrazole-1,5-dicarboxylate |
Formula |
C13 H20 N4 O4 |
Calculated formula |
C13 H20 N4 O4 |
SMILES |
CCOC(=O)n1nc(c2c1CN(C2)C(=O)OC(C)(C)C)N |
Title of publication |
5-<i>tert</i>-Butyl 1-ethyl 3-amino-1,4,5,6-tetrahydropyrrolo[3,4-<i>c</i>]pyrazole-1,5-dicarboxylate |
Authors of publication |
Xia, Wen-Bin; Bai, Xiao-Guang; Liu, Hong-Tao; Wang, Ju-Xian |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
5 |
Pages of publication |
o1150 |
a |
10.772 ± 0.003 Å |
b |
12.18 ± 0.004 Å |
c |
12.986 ± 0.004 Å |
α |
70.845 ± 0.005° |
β |
65.875 ± 0.004° |
γ |
85.821 ± 0.005° |
Cell volume |
1465.2 ± 0.8 Å3 |
Cell temperature |
296 ± 2 K |
Ambient diffraction temperature |
296 ± 2 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 |
0.0655 |
Residual factor for significantly intense reflections |
0.0473 |
Weighted residual factors for significantly intense reflections |
0.1164 |
Weighted residual factors for all reflections included in the refinement |
0.1281 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.029 |
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/2230134.html