Crystallography Open Database

Information card for entry 1551557

Preview

Coordinates	1551557.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4,6-dimethyl-5-(3-chlorophenyl)-2-{[4-(3,4-dichlorophenyl)-1-piperazinyl]methyl}-pyrrolo[3,4-c]pyrrole-1,3(2H,5H)-dione
Formula	C25 H23 Cl3 N4 O2
Calculated formula	C25 H23 Cl3 N4 O2
SMILES	Clc1c(Cl)ccc(N2CCN(CN3C(=O)c4c(n(c(c4C3=O)C)c3cccc(Cl)c3)C)CC2)c1
Title of publication	Crystal Structure of 4,6-Dimethyl-5-(3-chlorophenyl)-2-{[4-(3,4-dichlorophenyl)-1-piperazinyl]methyl}-pyrrolo[3,4-<i>c</i>]pyrrole-1,3(<i>2H,5H</i>)-dione
Authors of publication	REDZICKA, Aleksandra; SZCZUKOWSKI, Lukasz; KOCHEL, Andrzej
Journal of publication	X-ray Structure Analysis Online
Year of publication	2018
Journal volume	34
Journal issue	0
Pages of publication	55
a	27.741 ± 0.003 Å
b	9.89 ± 0.002 Å
c	17.904 ± 0.003 Å
α	90°
β	103.47 ± 0.02°
γ	90°
Cell volume	4777 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1149
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for significantly intense reflections	0.1568
Weighted residual factors for all reflections included in the refinement	0.182
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
216167 (current)	2019-06-20	cif/ Adding structures of 1551557 via cif-deposit CGI script.	1551557.cif