Crystallography Open Database

Information card for entry 2311576

Preview

Coordinates	2311576.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(2<i>E</i>)-1-[4-Hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-(thiophen-2-yl)prop-2-en-1-one
Formula	C18 H19 N O3 S
Calculated formula	C18 H19 N O3 S
SMILES	c1ccc(/C=C/C(=O)c2ccc(c(c2)CN2CCOCC2)O)s1
Title of publication	Crystal structure and theoretical study of (2<i>E</i>)-1-[4-hy-droxy-3-(morpholin-4-ylmeth-yl)phen-yl]-3-(thio-phen-2-yl)prop-2-en-1-one.
Authors of publication	Yesilyurt, Fatma; Aydin, Abdullah; Gul, Halise Inci; Akkurt, Mehmet; Ozcelik, Nefise Dilek
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2018
Journal volume	74
Journal issue	Pt 7
Pages of publication	960 - 963
a	9.4939 ± 0.0005 Å
b	18.5548 ± 0.001 Å
c	9.5068 ± 0.0005 Å
α	90°
β	96.788 ± 0.003°
γ	90°
Cell volume	1662.95 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0609
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1274
Weighted residual factors for all reflections included in the refinement	0.1379
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
245997 (current)	2019-12-25	cif/ Adding structures of 2311576 via cif-deposit CGI script.	2311576.cif