Crystallography Open Database

Information card for entry 2311248

Preview

Coordinates	2311248.cif
Original IUCr paper	HTML

Structure parameters

Common name	chalcone
Chemical name	(<i>E</i>)-1-([1,1'-Biphenyl]-4-yl)-3-(2-methylphenyl)prop-2-en-1-one
Formula	C22 H18 O
Calculated formula	C22 H18 O
SMILES	O=C(/C=C/c1c(C)cccc1)c1ccc(cc1)c1ccccc1
Title of publication	(E)-1-([1,1'-Biphen-yl]-4-yl)-3-(2-methyl-phen-yl)prop-2-en-1-one.
Authors of publication	Shanthi, D.; Vidhya Sagar, T.; Kayalvizhi, M.; Vasuki, G.; Thiruvalluvar, A.
Journal of publication	Acta crystallographica. Section E, Structure reports online
Year of publication	2014
Journal volume	70
Journal issue	Pt 7
Pages of publication	o809 - 10
a	7.6396 ± 0.0003 Å
b	9.9106 ± 0.0004 Å
c	11.9263 ± 0.0004 Å
α	103.166 ± 0.002°
β	104.713 ± 0.002°
γ	103.308 ± 0.002°
Cell volume	809.66 ± 0.06 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0681
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1346
Weighted residual factors for all reflections included in the refinement	0.1511
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
245721 (current)	2019-12-25	cif/ Adding structures of 2311248 via cif-deposit CGI script.	2311248.cif