Crystallography Open Database

Information card for entry 2220892

2220891 << 2220892 >> 2220893

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Coordinates	2220892.cif
Structure factors	2220892.hkl
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Chemical name	5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1<i>H</i>-pyrazole
Formula	C17 H12 Cl F3 N2 O
Calculated formula	C17 H12 Cl F3 N2 O
SMILES	Clc1ccc(c2n(nc(C(F)(F)F)c2)c2ccc(OC)cc2)cc1
Title of publication	Cyclooxygenase-1-selective inhibitor SC-560
Authors of publication	Long, Sihui; Theiss, Kathryn L.; Li, Tonglei; Loftin, Charles D.
Journal of publication	Acta Crystallographica Section E
Year of publication	2009
Journal volume	65
Journal issue	2
Pages of publication	o360
a	15.585 ± 0.003 Å
b	7.1671 ± 0.0014 Å
c	15.789 ± 0.003 Å
α	90°
β	116.81 ± 0.03°
γ	90°
Cell volume	1574 ± 0.7 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0445
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0885
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
201978 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2220892.cif 2220892.hkl
181129	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 2/22/08.	2220892.cif 2220892.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.	2220892.cif 2220892.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2220892.cif 2220892.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.	2220892.cif 2220892.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2220892.cif 2220892.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2220892.cif 2220892.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).	2220892.cif 2220892.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.	2220892.cif 2220892.hkl
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2220892.cif 2220892.hkl
697	2009-05-05	Adding 1667 more Fobs files, ones that have cell constans differenig not more than 0.1% from the cell constants in the coordinate file. The symmetry operators must also match in both files.	2220892.cif 2220892.hkl
678	2009-04-24	Depositing CIFs from the following journal issues: Acta-Cryst-B-2009_01/ Acta-Cryst-C-2009_01-03/ Acta-Cryst-E-2009_01-03/	2220892.cif