Crystallography Open Database

Information card for entry 1557684

Preview

Coordinates	1557684.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Hydroxychloroquine sulfate OHClQ
Formula	C18 H28 Cl N3 O5 S
Calculated formula	C18 Cl N3 O5 S
SMILES	Clc1cc2[nH+]ccc([NH2+]C(C)CCCN(CCO)CC)c2cc1.S(=O)(=O)([O-])[O-]
Title of publication	Intermolecular Interactions in Crystalline Hydroxychloroquine Sulfate in Comparison with Those in Selected Antimalarial Drugs
Authors of publication	Agata Semeniuk; Justyna Kalinowska-Tluscik; Wojciech Nitek; Barbara J. Oleksyn
Journal of publication	Journal of Chemical Crystallography
Year of publication	2008
Journal volume	38
Pages of publication	333 - 338
a	10.4966 ± 0.0001 Å
b	8.8056 ± 0.0001 Å
c	21.8603 ± 0.0003 Å
α	90°
β	101.074 ± 0.001°
γ	90°
Cell volume	1982.9 ± 0.04 Å³
Ambient diffraction temperature	100 K
Number of distinct elements	6
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	0.0402
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0999
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
249832 (current)	2020-03-29	cif/ Updating files of 1557684 Original log message: DOI corrected	1557684.cif
249825	2020-03-28	cif/ Adding structures of 1557684 via cif-deposit CGI script.	1557684.cif