Crystallography Open Database

Information card for entry 2100546

Preview

Coordinates	2100546.cif
Original IUCr paper	HTML

Structure parameters

Common name	2-thiouracil
Chemical name	2-thioxo-2,3-dihydropyrimidin-4(1H)-one
Formula	C4 H4 N2 O S
Calculated formula	C4 H4 N2 O S
Title of publication	Intra- and intermolecular interactions in small bioactive molecules: cooperative features from experimental and theoretical charge-density analysis
Authors of publication	Munshi, Parthapratim; Guru Row, T. N.
Journal of publication	Acta Crystallographica Section B
Year of publication	2006
Journal volume	62
Journal issue	4
Pages of publication	612 - 626
a	4.2427 ± 0.0004 Å
b	5.9648 ± 0.0005 Å
c	10.5801 ± 0.001 Å
α	105.736 ± 0.005°
β	94.912 ± 0.005°
γ	91.927 ± 0.004°
Cell volume	256.32 ± 0.04 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 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	0.0149
Residual factor for significantly intense reflections	0.0138
Weighted residual factors for all reflections included in the refinement	0.0165
Goodness-of-fit parameter for all reflections included in the refinement	1.9326
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
192322 (current)	2017-02-19	cif/2/10/05/ (antanas@kurmis) Marking atom 'DUM0' as a dummy atom in entries 2100546, 2100547, 2100548.	2100546.cif
192321	2017-02-19	cif/2/10/05/ (antanas@kurmis) Adding the _atom_site_type_symbol data item in entries 2100546, 2100547, 2100548.	2100546.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2100546.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2100546.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2100546.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2100546.cif
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).	2100546.cif
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.	2100546.cif
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	2100546.cif
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.	2100546.cif
321	2008-03-30	Changing the COD CIF files header (comments) in all files that were recently deposited from the IUCr autodownloaded sources to the text agreed with IUCr.	2100546.cif
156	2008-02-24	Depositing the processed CIF files from the Acta-Cryst-B-2006/ issues 3-6.	2100546.cif