Crystallography Open Database

Information card for entry 2226995

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Structure parameters

Common name	Clopidogrel hydrogen sulfate
Chemical name	(+)-(S)-5-[(2-chlorophenyl)(methoxycarbonyl)methyl]-4,5,6,7- tetrahydrothieno[3,2-<i>c</i>]pyridin-5-ium hydrogen sulfate]
Formula	C16 H18 Cl N O6 S2
Calculated formula	C16 H18 Cl N O6 S2
SMILES	Clc1c([C@H]([NH+]2Cc3ccsc3CC2)C(=O)OC)cccc1.S(=O)(=O)([O-])O
Title of publication	Monoclinic form I of clopidogrel hydrogen sulfate from powder diffraction data
Authors of publication	Chernyshev, Vladimir V.; Pirogov, Sergey V.; Shishkina, Irina N.; Velikodny, Yurii A.
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	8
Pages of publication	o2101 - o2102
a	10.4315 ± 0.0012 Å
b	15.3345 ± 0.0018 Å
c	12.632 ± 0.0016 Å
α	90°
β	113.28 ± 0.02°
γ	90°
Cell volume	1856.1 ± 0.5 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Goodness-of-fit parameter for all reflections	1.7268
Method of determination	powder diffraction
Diffraction radiation wavelength	1.54059 Å
Diffraction radiation type	CuKα~1~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301805 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure.	2226995.cif
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2226995.cif
120072	2014-07-11	Adding DOIs to range 2 structures.	2226995.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2226995.cif
1553	2010-10-08	cif/2/ Adding data from Acta-Cryst-E-2010_08/.	2226995.cif