Crystallography Open Database

Information card for entry 7248209

Preview

Coordinates	7248209.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(E)-1-(((4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl)iminio)methyl) naphthalen-2-olate
Formula	C23 H19 Cl N4 O
Calculated formula	C23 H19 Cl N4 O
SMILES	Clc1ccc(c2c(nc(N/C=C3\C(=O)C=Cc4ccccc34)nc2CC)N)cc1
Title of publication	A synthetic approach towards drug modification: 2-hydroxy-1-naphthaldehyde based imine-zwitterion preparation, single-crystal study, Hirshfeld surface analysis, and computational investigation
Authors of publication	Malik, Abida Naseem; Ali, Akbar; Ashfaq, Muhammad; Tahir, Muhammad Nawaz; Alam, Mohammad Mahtab; Mostafa, Mohamed S.; Kuznetsov, Aleksey
Journal of publication	RSC Advances
Year of publication	2024
Journal volume	14
Journal issue	10
Pages of publication	6476 - 6493
a	4.5436 ± 0.0006 Å
b	12.5255 ± 0.0016 Å
c	17.673 ± 0.002 Å
α	88.308 ± 0.008°
β	89.195 ± 0.008°
γ	82.611 ± 0.009°
Cell volume	996.9 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1311
Residual factor for significantly intense reflections	0.0763
Weighted residual factors for significantly intense reflections	0.2131
Weighted residual factors for all reflections included in the refinement	0.2358
Goodness-of-fit parameter for all reflections included in the refinement	1.139
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
289926 (current)	2024-02-22	cif/ Adding structures of 7248208, 7248209 via cif-deposit CGI script.	7248209.cif