Crystallography Open Database

Information card for entry 2241319

Preview

Structure parameters

Chemical name	4-[(<i>E</i>)-(4-Hydroxybenzylidene)amino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
Formula	C18 H17 N3 O2
Calculated formula	C18 H17 N3 O2
SMILES	Oc1ccc(cc1)/C=N/C1C(=O)N(N(C=1C)C)c1ccccc1
Title of publication	Crystal structure of 4-[(<i>E</i>)-(4-hydroxybenzylidene)amino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
Authors of publication	Mague, Joel T.; Akkurt, Mehmet; Mohamed, Shaaban K.; Mohamed, Alaa F.; Albayati, Mustafa R.
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	12
Pages of publication	o947 - o948
a	8.1214 ± 0.0007 Å
b	12.5405 ± 0.001 Å
c	23.1875 ± 0.0019 Å
α	91.121 ± 0.001°
β	90.199 ± 0.001°
γ	90.748 ± 0.001°
Cell volume	2360.9 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.082
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1148
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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
181914 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13.	2241319.cif 2241319.hkl
170331	2015-11-15	cif/ hkl/ Adding structures of 2241319 via cif-deposit CGI script.	2241319.cif 2241319.hkl