Crystallography Open Database

Information card for entry 7239057

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Structure parameters

Chemical name	(4Z)-4-(2-(imidazolidin-2-ylidene)-3-oxo-3-phenylpropylidene) -3-methyl-1-phenyl-1H-pyrazol-5(4H)-one
Formula	C22 H20 N4 O2
Calculated formula	C22 H20 N4 O2
Title of publication	Three component solvent-free synthesis of 1H-pyrazol-5(4H)-one-based heterocyclic ketene aminal derivatives
Authors of publication	Yu, Fuchao; Chen, Zhiqiong; Hao, Xiaopan; Jiang, Xiuyang; Yan, Shengjiao; Lin, Jun
Journal of publication	RSC Advances
Year of publication	2013
Journal volume	3
Journal issue	32
Pages of publication	13183
a	21.059 ± 0.003 Å
b	11.2828 ± 0.0016 Å
c	15.679 ± 0.002 Å
α	90°
β	95.888 ± 0.002°
γ	90°
Cell volume	3705.7 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1247
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.1373
Goodness-of-fit parameter for all reflections included in the refinement	0.907
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7239057.cif
244527	2019-11-28	cif/ Adding structures of 7239057 via cif-deposit CGI script.	7239057.cif