Crystallography Open Database

Information card for entry 2311336

Preview

Coordinates	2311336.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-{4-Hydroxy-3-[(pyrrolidin-1-yl)methyl]phenyl}-3-phenylprop-2-en-1-one
Formula	C20 H21 N O2
Calculated formula	C20 H21 N O2
SMILES	O=C(/C=C/c1ccccc1)c1ccc(O)c(c1)CN1CCCC1
Title of publication	Crystal structure of 1-{4-hy-droxy-3-[(pyrrolidin-1-yl)meth-yl]phen-yl}-3-phenyl-prop-2-en-1-one.
Authors of publication	Aydın, Abdullah; Akkurt, Mehmet; Gul, Halise Inci; Yerdelen, Kadir Ozden; Celik, Raziye Catak
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2016
Journal volume	72
Journal issue	Pt 5
Pages of publication	696 - 698
a	5.8403 ± 0.0005 Å
b	16.3195 ± 0.0013 Å
c	17.3615 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1654.7 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0491
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
245804 (current)	2019-12-25	cif/ Adding structures of 2311336 via cif-deposit CGI script.	2311336.cif