Crystallography Open Database

Information card for entry 2222051

2222050 << 2222051 >> 2222052

Preview

Coordinates	2222051.cif
Structure factors	2222051.hkl
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Chemical name	3-(3-Chloroanilino)-1-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)propan-1-one
Formula	C14 H16 Cl N3 O
Calculated formula	C14 H16 Cl N3 O
SMILES	Clc1cc(NCCC(=O)n2nc(cc2C)C)ccc1
Title of publication	3-(3-Chloroanilino)-1-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)propan-1-one
Authors of publication	Saeed, Aamer; Hussain, Shahid; Bolte, Michael
Journal of publication	Acta Crystallographica Section E
Year of publication	2009
Journal volume	65
Journal issue	6
Pages of publication	o1231
a	14.5389 ± 0.0008 Å
b	7.8731 ± 0.0006 Å
c	12.1411 ± 0.0007 Å
α	90°
β	102.566 ± 0.005°
γ	90°
Cell volume	1356.46 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0367
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0832
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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.	2222051.cif 2222051.hkl
181141	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 2/22/20.	2222051.cif 2222051.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.	2222051.cif 2222051.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2222051.cif 2222051.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.	2222051.cif 2222051.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2222051.cif 2222051.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2222051.cif 2222051.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).	2222051.cif 2222051.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.	2222051.cif 2222051.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.	2222051.cif 2222051.hkl
819	2009-09-11	hkl/ Adding Fobs data from the recent IUCr structure depositions.	2222051.cif 2222051.hkl
814	2009-09-04	cif/ Adding depositions of the Acta-Cryst-B-2009_03/, Acta-Cryst-C-2009_06/, Acta-Cryst-E-2009_06/ and J-Appl-Cryst-2009_03 structures.	2222051.cif