Crystallography Open Database

Information card for entry 2240746

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Structure parameters

Chemical name	(4<i>Z</i>)-4-[(2<i>E</i>)-3-(2-Chlorophenyl)-1-hydroxyprop-2-en-1-ylidene]-3-methyl-1-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	c1(ccccc1)N1C(=O)/C(=C(/C=C/c2ccccc2Cl)O)C(=N1)C
Title of publication	Crystal structure of (4<i>Z</i>)-4-[(2<i>E</i>)-3-(2-chlorophenyl)-1-hydroxyprop-2-en-1-ylidene]-3-methyl-1-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	o407 - o408
a	7.2348 ± 0.0003 Å
b	12.8737 ± 0.0006 Å
c	17.7843 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1656.41 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0717
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.0798
Weighted residual factors for all reflections included in the refinement	0.0913
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
181907 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07	2240746.cif 2240746.hkl
137010	2015-05-20	cif/ hkl/ Adding structures of 2240746 via cif-deposit CGI script.	2240746.cif 2240746.hkl