Crystallography Open Database

Information card for entry 7061066

Preview

Coordinates	7061066.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17 Cl2 N O
Calculated formula	C20 H17 Cl2 N O
SMILES	Clc1ccc(/C=C/2CN(C/C(=C\c3ccc(Cl)cc3)C2=O)C)cc1
Title of publication	Synthesis, in vitro anti-plasmodial potency, in-silico-cum-SPR binding with inhibition of PfPyridoxal synthase and rapid parasiticidal action by 3,5-bis{(E) arylidene}-N-methyl-4-piperidones
Authors of publication	Rokkam, Siva Kumar; Yadav, Mamta; Joshi, Mayank; Choudhury, Angshuman Roy; Sahal, Dinkar; Golakoti, Nageswara Rao
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	47
Pages of publication	22150 - 22165
a	5.4902 ± 0.0004 Å
b	14.2399 ± 0.0008 Å
c	23.1491 ± 0.0014 Å
α	90°
β	104.323 ± 0.006°
γ	90°
Cell volume	1753.5 ± 0.2 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0941
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1383
Weighted residual factors for all reflections included in the refinement	0.1732
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
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
271858 (current)	2022-01-06	cif/ Updating files of 7061066 Original log message: Adding full bibliography for 7061066.cif.	7061066.cif
270741	2021-11-18	cif/ Adding structures of 7061066 via cif-deposit CGI script.	7061066.cif