Crystallography Open Database

Information card for entry 1551569

Preview

Coordinates	1551569.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(E)-1-(2-hydroxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
Formula	C14 H12 O2 S
Calculated formula	C14 H12 O2 S
SMILES	s1c(/C=C/C(=O)c2c(O)cccc2)ccc1C
Title of publication	Crystal Structure and Hirshfeld Surfaces of (<i>E</i>)-1-(2-Hydroxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
Authors of publication	SREENATHA, N. R.; LAKSHMINARAYANA, B. N.; GANESHA, D. P.; VIJAYSHANKAR, S.; NAGARAJU, S.
Journal of publication	X-ray Structure Analysis Online
Year of publication	2018
Journal volume	34
Journal issue	0
Pages of publication	23
a	8.253 ± 0.0005 Å
b	13.153 ± 0.0014 Å
c	14.157 ± 0.0011 Å
α	90°
β	125.579 ± 0.006°
γ	90°
Cell volume	1249.9 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0479
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1621
Weighted residual factors for all reflections included in the refinement	0.1616
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
216179 (current)	2019-06-20	cif/ Adding structures of 1551569 via cif-deposit CGI script.	1551569.cif