Crystallography Open Database

Information card for entry 2311575

Preview

Coordinates	2311575.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(2<i>E</i>)-3-(3-Chlorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
Formula	C17 H15 Cl O3
Calculated formula	C17 H15 Cl O3
SMILES	Clc1cccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)c1
Title of publication	Crystal structure and Hirshfeld surface analysis of (2<i>E</i>)-3-(3-chloro-phen-yl)-1-(3,4-di-meth-oxy-phen-yl)prop-2-en-1-one.
Authors of publication	Sheshadri, S. N.; Atioğlu, Zeliha; Akkurt, Mehmet; Chidan Kumar, C. S.; Quah, Ching Kheng; Siddaraju, B. P.; Veeraiah, M. K.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2018
Journal volume	74
Journal issue	Pt 7
Pages of publication	935 - 938
a	9.0491 ± 0.0004 Å
b	8.3257 ± 0.0004 Å
c	20.2857 ± 0.0009 Å
α	90°
β	99.484 ± 0.001°
γ	90°
Cell volume	1507.44 ± 0.12 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
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	0.074
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1352
Weighted residual factors for all reflections included in the refinement	0.1579
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
245996 (current)	2019-12-25	cif/ Adding structures of 2311575 via cif-deposit CGI script.	2311575.cif