Crystallography Open Database

Information card for entry 2224966

Preview

Coordinates	2224966.cif
Structure factors	2224966.hkl
Original IUCr paper	HTML
External links	ChemSpider; PubChem

Structure parameters

Common name	<i>N</i>-Carbethoxy-<i>N'</i>-(3-phenyl-1<i>H</i>-1,2,4-triazol-5-yl)thiourea
Chemical name	ethyl <i>N</i>-[<i>N</i>-(3-phenyl-1<i>H</i>-1,2,4-triazol-5- yl)carbamothioyl]carbamate
Formula	C12 H13 N5 O2 S
Calculated formula	C12 H13 N5 O2 S
SMILES	S=C(Nc1nc(n[nH]1)c1ccccc1)NC(=O)OCC
Title of publication	<i>N</i>-Carbethoxy-<i>N</i>'-(3-phenyl-1<i>H</i>-1,2,4-triazol-5-yl)thiourea
Authors of publication	Dolzhenko, Anton V.; Tan, Geok Kheng; Koh, Lip Lin; Dolzhenko, Anna V.; Chui, Wai Keung
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	2
Pages of publication	o425
a	5.9929 ± 0.0003 Å
b	9.42 ± 0.0005 Å
c	12.2 ± 0.0007 Å
α	91.818 ± 0.001°
β	92.585 ± 0.001°
γ	101.083 ± 0.001°
Cell volume	674.62 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0434
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1019
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	2224966.cif 2224966.hkl
201978	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.	2224966.cif 2224966.hkl
181170	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 2/22/49.	2224966.cif 2224966.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.	2224966.cif 2224966.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2224966.cif 2224966.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.	2224966.cif 2224966.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2224966.cif 2224966.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2224966.cif 2224966.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).	2224966.cif 2224966.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.	2224966.cif 2224966.hkl
1024	2010-03-05	hkl/2/ Depositing Fobs data for the coordinates from the IUCr 2010 February publications' deposition.	2224966.cif 2224966.hkl
1021	2010-03-05	cif/2/ Adding CIFs after IUCr 2010 February data processing.	2224966.cif