Crystallography Open Database

Information card for entry 2240576

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Structure parameters

Chemical name	(4<i>Z</i>)-4-[(2<i>E</i>)-1-Hydroxy-3-(naphthalen-2-yl)prop-2-en-1-ylidene]-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
Formula	C23 H18 N2 O2
Calculated formula	C23 H18 N2 O2
SMILES	O=C1N(N=C(C\1=C(O)/C=C/c1ccc2ccccc2c1)C)c1ccccc1
Title of publication	Crystal structure of (4<i>Z</i>)-4-[(2<i>E</i>)-1-hydroxy-3-(naphthalen-2-yl)prop-2-en-1-ylidene]-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
Authors of publication	Salim, Muhammad; Munawar, Munawar Ali; Tahir, Muhammad Nawaz; Shahid, Muhammad; Malik, Khizar Iqbal
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	6
Pages of publication	o381
a	6.7067 ± 0.0008 Å
b	17.525 ± 0.002 Å
c	15.784 ± 0.002 Å
α	90°
β	101.152 ± 0.006°
γ	90°
Cell volume	1820.1 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1308
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1131
Weighted residual factors for all reflections included in the refinement	0.1402
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
181905 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05	2240576.cif 2240576.hkl
136372	2015-05-13	cif/ hkl/ Adding structures of 2240576 via cif-deposit CGI script.	2240576.cif 2240576.hkl