Crystallography Open Database

Information card for entry 2204924

2204923 << 2204924 >> 2204925

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Structure parameters

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 F_obs	Yes

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