Crystallography Open Database

Information card for entry 2225342

Preview

Coordinates	2225342.cif
Structure factors	2225342.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	4-Chloro-2-{3-chloro-2-[(3,5-dimethylpiperidin-1-yl)methyl]phenylsulfanyl}- 6-methoxypyrimidine
Formula	C19 H23 Cl2 N3 O S
Calculated formula	C19 H23 Cl2 N3 O S
SMILES	c1(cccc(c1CN1C[C@H](C[C@H](C1)C)C)Cl)Sc1nc(cc(n1)OC)Cl
Title of publication	4-Chloro-2-{3-chloro-2-[(3,5-dimethylpiperidin-1-yl)methyl]phenylsulfanyl}-6-methoxypyrimidine
Authors of publication	Zou, Guanglong; Zhu, Mei
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	3
Pages of publication	o650
a	8 ± 0.004 Å
b	11.454 ± 0.006 Å
c	12.001 ± 0.007 Å
α	87.82 ± 0.007°
β	76.084 ± 0.006°
γ	77.7 ± 0.006°
Cell volume	1042.8 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0732
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0991
Weighted residual factors for all reflections included in the refinement	0.1191
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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.	2225342.cif 2225342.hkl
181174	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/53.	2225342.cif 2225342.hkl
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.	2225342.cif 2225342.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2225342.cif 2225342.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2225342.cif 2225342.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2225342.cif 2225342.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2225342.cif 2225342.hkl
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2225342.cif 2225342.hkl
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2225342.cif 2225342.hkl
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	2225342.cif 2225342.hkl
1088	2010-04-11	hkl/ Adding Fobs tada for the recent IUCr data deposition.	2225342.cif 2225342.hkl
1086	2010-04-11	cif/2/, cif/7/ Depositing CIFs from Acta-Cryst-C-2010_03/, Acta-Cryst-E-2010_03/ and Chem-Comm-2010_12-16/ processing directories.	2225342.cif