Crystallography Open Database

Information card for entry 2312415

Preview

Coordinates	2312415.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(2<i>E</i>)-1-Phenyl-3-(1<i>H</i>-pyrrol-2-yl)propen-1-one
Formula	C13 H11 N O
Calculated formula	C13 H11 N O
SMILES	c1ccccc1C(=O)/C=C/c1ccc[nH]1
Title of publication	Crystal structure and Hirshfeld surface analysis of (2<i>E</i>)-1-phenyl-3-(1<i>H</i>-pyrrol-2-yl)propen-1-one.
Authors of publication	Safarova, Ayten S.; Khalilov, Ali N.; Akkurt, Mehmet; Maharramov, Abel M.; Bhattarai, Ajaya; Naghiyev, Farid N.; Mamedov, İbrahim G
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2024
Journal volume	80
Journal issue	Pt 2
Pages of publication	191 - 195
a	5.7855 ± 0.0016 Å
b	7.3347 ± 0.0019 Å
c	12.424 ± 0.003 Å
α	106.519 ± 0.008°
β	91.912 ± 0.009°
γ	92.326 ± 0.009°
Cell volume	504.5 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0732
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.108
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
290320 (current)	2024-03-05	cif/ Adding structures of 2312415 via cif-deposit CGI script.	2312415.cif