Crystallography Open Database

Information card for entry 2240630

Preview

Structure parameters

Chemical name	(4<i>Z</i>)-4-[(2<i>E</i>)-3-(4-Chlorophenyl)-1-hydroxyprop-2-en-1-ylidene]-5-methyl-2-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
Formula	C19 H15 Cl N2 O2
Calculated formula	C19 H15 Cl N2 O2
SMILES	Clc1ccc(/C=C/C(=C2/C(=O)N(N=C2C)c2ccccc2)O)cc1
Title of publication	Crystal structure of (4<i>Z</i>)-4-[(2<i>E</i>)-3-(4-chlorophenyl)-1-hydroxyprop-2-en-1-ylidene]-5-methyl-2-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
Authors of publication	Shahid, Muhammad; Munawar, Munawar Ali; Tahir, Muhammad Nawaz; Salim, Muhammad; Malik, Khizar Iqbal
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	6
Pages of publication	o393 - o394
a	11.3207 ± 0.0006 Å
b	11.4044 ± 0.0006 Å
c	15.2839 ± 0.0009 Å
α	70.567 ± 0.003°
β	70.925 ± 0.003°
γ	62.621 ± 0.002°
Cell volume	1616.4 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0817
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1309
Weighted residual factors for all reflections included in the refinement	0.155
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
181906 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06	2240630.cif 2240630.hkl
136421	2015-05-13	cif/ hkl/ Adding structures of 2240630 via cif-deposit CGI script.	2240630.cif 2240630.hkl