Crystallography Open Database

Information card for entry 7226321

Preview

Structure parameters

Chemical name	(-)-erythro-N-(N-allylthiocarbamoyl) mefloquine, (11S, 12R)
Formula	C23 H24 F6 N4 O S
Calculated formula	C23 H24 F6 N4 O S
SMILES	c1(cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]([C@H]1CCCCN1C(=S)NCC=C)O.C(#N)C
Title of publication	Absolute configuration of the antimalarial erythro-mefloquine – Vibrational Circular Dichroism and X-ray diffraction studies of mefloquine and its thiourea derivative
Authors of publication	Kohout, Michal; Vandenbussche, Jelle; Roller, Alexander; T°uma, Jiří; Bogaerts, Jonathan; Bultinck, Patrick; Herrebout, Wouter; Lindner, Wolfgang
Journal of publication	RSC Adv.
Year of publication	2016
a	5.7658 ± 0.0001 Å
b	15.8201 ± 0.0004 Å
c	26.2887 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2397.94 ± 0.09 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0414
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0809
Weighted residual factors for all reflections included in the refinement	0.0835
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226321.cif
185925	2016-08-22	cif/ Adding structures of 7226320, 7226321 via cif-deposit CGI script.	7226321.cif