Crystallography Open Database

Information card for entry 2240643

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Structure parameters

Chemical name	5-(4-Methylphenyl)-3-[(<i>E</i>)-2-(4-methylphenyl)ethenyl]cyclohex-2-en-1-one
Formula	C22 H22 O
Calculated formula	C22 H22 O
SMILES	O=C1C=C(CC(C1)c1ccc(cc1)C)/C=C/c1ccc(cc1)C
Title of publication	Crystal structure of 5-(4-methylphenyl)-3-[(<i>E</i>)-2-(4-methylphenyl)ethenyl]cyclohex-2-en-1-one
Authors of publication	Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Abdelhamid, Antar A.; Albayati, Mustafa R.
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	6
Pages of publication	o372 - o373
a	4.9614 ± 0.0001 Å
b	30.7302 ± 0.0006 Å
c	11.0726 ± 0.0002 Å
α	90°
β	93.268 ± 0.001°
γ	90°
Cell volume	1685.44 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0663
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1206
Weighted residual factors for all reflections included in the refinement	0.131
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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	2240643.cif 2240643.hkl
136433	2015-05-13	cif/ hkl/ Adding structures of 2240643 via cif-deposit CGI script.	2240643.cif 2240643.hkl