Crystallography Open Database

Information card for entry 7209511

7209510 << 7209511 >> 7209512

Preview

Coordinates	7209511.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(E)-1-(4-(benzyloxy)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Formula	C22 H18 O3
Calculated formula	C22 H18 O3
SMILES	c1ccccc1COc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)O
Title of publication	Synthesis, single crystal growth, characterization and comparison of two new enone shifted chalcones and their NLO behaviour
Authors of publication	Ramkumar, V.; Anandhi, S.; Kannan, P.; Gopalakrishnan, R.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	13
Pages of publication	2438
a	18.981 ± 0.0006 Å
b	7.5355 ± 0.0003 Å
c	24.6569 ± 0.0007 Å
α	90°
β	105.108 ± 0.002°
γ	90°
Cell volume	3404.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0537
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
180426 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/95.	7209511.cif
86005	2013-05-09	cif/ Adding structures of 7209510, 7209511 via cif-deposit CGI script.	7209511.cif