Crystallography Open Database

Information card for entry 1557642

Preview

Coordinates	1557642.cif
External links	PubChem

Structure parameters

Common name	chloroquine
Formula	C18 H26 Cl N3
Calculated formula	C18 H26 Cl N3
SMILES	Clc1cc2nccc(NC(C)CCCN(CC)CC)c2cc1
Title of publication	7-CHLORO-4(4-DIETHYLAMINO-1-METHYLBUTYL-AMINO) QUINOLINE, C18H26CLN3 (CHLOROQUINE BASE)
Authors of publication	C. Courseille; B. Busetta; M. Hospital
Journal of publication	Crystal Structure Communications
Year of publication	1973
Journal volume	2
Pages of publication	283 - 286
a	22.502 ± 0.009 Å
b	12.689 ± 0.005 Å
c	12.952 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3698 ± 3 Å³
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for significantly intense reflections	0.093
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1557642.cif
249613	2020-03-23	cif/1/55/76/ Marking sites C19 and C21 as having 3 attached hydrogens in 1557642. The published and calculated formulae now match.	1557642.cif
249611	2020-03-22	cif/ Updating files of 1557642 Original log message: Journal last page updated	1557642.cif
249610	2020-03-22	cif/ Updating files of 1557642 Original log message: Title updated as well as R factor, etc	1557642.cif
249609	2020-03-22	cif/ Adding structures of 1557642 via cif-deposit CGI script.	1557642.cif