Crystallography Open Database

Information card for entry 2242119

Preview

Coordinates	2242119.cif
Structure factors	2242119.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	(<i>E</i>)-1-[4-(4-Bromobutoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
Formula	C20 H21 Br O3
Calculated formula	C20 H21 Br O3
SMILES	BrCCCCOc1ccc(C(=O)/C=C/c2ccc(OC)cc2)cc1
Title of publication	Crystal structures of three 1-[4-(4-bromobutoxy)phenyl] chalcone derivatives: (<i>E</i>)-1-[4-(4-bromobutoxy)phenyl]-3-phenylprop-2-en-1-one, (<i>E</i>)-1-[4-(4-bromobutoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one and (<i>E</i>)-1-[4-(4-bromobutoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
Authors of publication	Maragatham, Gunasekaran; Selvarani, Sivasamy; Rajakumar, Perumal; Lakshmi, Srinivasakannan
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	8
Pages of publication	1232 - 1236
a	5.7331 ± 0.0003 Å
b	41.732 ± 0.002 Å
c	7.6476 ± 0.0004 Å
α	90°
β	101.767 ± 0.002°
γ	90°
Cell volume	1791.27 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0579
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.1046
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
198915 (current)	2017-07-22	cif/ hkl/ Adding structures of 2242118, 2242119, 2242120 via cif-deposit CGI script.	2242119.cif 2242119.hkl