Information card for entry 2204924
Chemical name |
3-tert-Butyl-1-(4-chlorophenyl)-7,7-dimethyl-5,6,7,8- tetrahydroimidazo[3,4-b]quinolin-5-one |
Formula |
C22 H24 Cl N3 O |
Calculated formula |
C22 H24 Cl N3 O |
SMILES |
Clc1ccc(n2nc(c3cc4C(=O)CC(Cc4nc23)(C)C)C(C)(C)C)cc1 |
Title of publication |
3-<i>tert</i>-Butyl-1-(4-chlorophenyl)-7,7-dimethyl-5,6,7,8-tetrahydropyrazolo[3,4-<i>b</i>]quinolin-5-one: centrosymmetric dimers generated by C—H···π(arene) hydrogen bonds |
Authors of publication |
Low, John N.; Cobo, Justo; Mera, Jaime; Quiroga, Jairo; Glidewell, Christopher |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2005 |
Journal volume |
61 |
Journal issue |
1 |
Pages of publication |
o49 - o51 |
a |
8.6851 ± 0.0011 Å |
b |
10.6167 ± 0.0009 Å |
c |
12.433 ± 0.0012 Å |
α |
106.724 ± 0.008° |
β |
101.049 ± 0.01° |
γ |
107.406 ± 0.008° |
Cell volume |
998.1 ± 0.2 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
5 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.2329 |
Residual factor for significantly intense reflections |
0.0528 |
Weighted residual factors for significantly intense reflections |
0.0979 |
Weighted residual factors for all reflections included in the refinement |
0.1218 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.93 |
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/2204924.html