Crystallography Open Database

Information card for entry 2223890

Preview

Coordinates	2223890.cif
Structure factors	2223890.hkl
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Chemical name	2-[(2-Carboxyphenyl)disulfanyl]benzoate (1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)ammonium
Formula	C25 H23 N3 O5 S2
Calculated formula	C25 H23 N3 O5 S2
SMILES	S(Sc1c(cccc1)C(=O)O)c1c(cccc1)C(=O)[O-].O=C1N(N(C(=C1[NH3+])C)C)c1ccccc1
Title of publication	2-[(2-Carboxyphenyl)disulfanyl]benzoate (1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)ammonium
Authors of publication	Huo, Jian-Zhong
Journal of publication	Acta Crystallographica Section E
Year of publication	2009
Journal volume	65
Journal issue	11
Pages of publication	o2691 - o2692
a	9.661 ± 0.003 Å
b	10.283 ± 0.004 Å
c	13.829 ± 0.007 Å
α	99.872 ± 0.007°
β	91.929 ± 0.007°
γ	115.244 ± 0.005°
Cell volume	1215.4 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0426
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0936
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	2223890.cif 2223890.hkl
181159	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 2/22/38.	2223890.cif 2223890.hkl
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	2223890.cif 2223890.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2223890.cif 2223890.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.	2223890.cif 2223890.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2223890.cif 2223890.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2223890.cif 2223890.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).	2223890.cif 2223890.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.	2223890.cif 2223890.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.	2223890.cif 2223890.hkl
927	2009-12-10	hkl/ Adding Fobs files for the most recent Acta Cryts. deposited coordinates.	2223890.cif 2223890.hkl
915	2009-12-07	cif/2/ Adding CIFs from the Acta-Cryst-C-2009_11/ and Acta-Cryst-E-2009_11/ deposition.	2223890.cif