Crystallography Open Database

Information card for entry 2021276

2021275 << 2021276 >> 2021277

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Structure parameters

Chemical name	(<i>Z</i>)-4-(4-Chlorobenzylidene)-2-(4-methylpiperazin-1-yl)-1<i>H</i>-imidazol-5(4<i>H</i>)-one
Formula	C15 H17 Cl N4 O
Calculated formula	C15 H17 Cl N4 O
SMILES	Clc1ccc(cc1)/C=C/1N=C(NC1=O)N1CCN(CC1)C
Title of publication	Influence of 3-{5-[4-(diethylamino)benzylidene]rhodanine}propionic acid on the conformation of 5-(4-chlorobenzylidene)-2-(4-methylpiperazin-1-yl)-3<i>H</i>-imidazol-4(5<i>H</i>)-one
Authors of publication	Żesławska, Ewa; Nitek, Wojciech; Tejchman, Waldemar; Handzlik, Jadwiga
Journal of publication	Acta Crystallographica Section C
Year of publication	2018
Journal volume	74
Journal issue	11
a	9.101 ± 0.0006 Å
b	13.177 ± 0.0007 Å
c	13.328 ± 0.0007 Å
α	70.334 ± 0.004°
β	89.469 ± 0.003°
γ	86.582 ± 0.004°
Cell volume	1502.34 ± 0.15 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.0829
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.1275
Goodness-of-fit parameter for significantly intense reflections	6.606
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
211562 (current)	2018-10-20	cif/ hkl/ Adding structures of 2021276, 2021277 via cif-deposit CGI script.	2021276.cif 2021276.hkl