Crystallography Open Database

Information card for entry 2224709

Preview

Coordinates	2224709.cif
Structure factors	2224709.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>N</i>-{4-[4-(4-Fluorophenyl)-1-methyl-2-[(<i>R</i>)-methylsulfinyl]- 1<i>H</i>-imidazol-5-yl]-2-pyridyl}acetamide dihydrate
Formula	C18 H21 F N4 O4 S
Calculated formula	C18 H21 F N4 O4 S
SMILES	c1(nc(n(c1c1ccnc(c1)NC(=O)C)C)S(=O)C)c1ccc(cc1)F.O.O
Title of publication	<i>N</i>-{4-[4-(4-Fluorophenyl)-1-methyl-2-[(<i>R</i>)-methylsulfinyl]-1<i>H</i>-imidazol-5-yl]-2-pyridyl}acetamide dihydrate
Authors of publication	Bühler, Stefanie; Schollmeyer, Dieter; Hauser, Dominik; Albrecht, Wolfgang; Laufer, Stefan
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	1
Pages of publication	o121
a	5.8178 ± 0.0002 Å
b	14.3233 ± 0.0005 Å
c	23.3694 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1947.37 ± 0.12 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 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	0.0963
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	0.838
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181168 (current)	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 2/22/47.	2224709.cif 2224709.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.	2224709.cif 2224709.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2224709.cif 2224709.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.	2224709.cif 2224709.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2224709.cif 2224709.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2224709.cif 2224709.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).	2224709.cif 2224709.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.	2224709.cif 2224709.hkl
986	2010-02-13	Adding FOBS data for the most recent Acta Cryst. deposition.	2224709.cif 2224709.hkl
984	2010-02-13	cif/2/ Depositing new structures from Acta-Cryst-C-2010_01 and Acta-Cryst-E-2010_01.	2224709.cif