Crystallography Open Database

Information card for entry 2209167

2209166 << 2209167 >> 2209168

Preview

Coordinates	2209167.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	chalcone‒ 2-bromo-3-hydroxy-1-(4-methylphenyl)-3-[4-(methylthio)phenyl]propan-1-one (1:1) co-crystal
Formula	C34 H33 Br O3 S2
Calculated formula	C34 H33 Br O3 S2
SMILES	Br[C@H]([C@H](O)c1ccc(SC)cc1)C(=O)c1ccc(cc1)C.S(C)c1ccc(cc1)/C=C/C(=O)c1ccc(cc1)C.Br[C@@H]([C@@H](O)c1ccc(SC)cc1)C(=O)c1ccc(cc1)C.S(C)c1ccc(cc1)/C=C/C(=O)c1ccc(cc1)C
Title of publication	Chalcone and its hydroxobromo derivative: a 1:1 mixed crystal containing chalcone and 2-bromo-3-hydroxy-1-(4-methylphenyl)-3-[4-(methylsulfanyl)phenyl]propan-1-one
Authors of publication	Ray J. Butcher; Yathirajan, H. S.; Mithun, A.; Narayana, B.; Sarojini, B. K.
Journal of publication	Acta Crystallographica Section E
Year of publication	2006
Journal volume	62
Journal issue	6
Pages of publication	o2350 - o2352
a	10.5026 ± 0.0015 Å
b	11.4926 ± 0.0017 Å
c	13.1326 ± 0.0019 Å
α	97.173 ± 0.003°
β	98.157 ± 0.002°
γ	104.125 ± 0.002°
Cell volume	1500.5 ± 0.4 Å³
Cell temperature	446 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0519
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1106
Weighted residual factors for all reflections included in the refinement	0.1148
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
176774 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20.	2209167.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2209167.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2209167.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2209167.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).	2209167.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.	2209167.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.	2209167.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.	2209167.cif
326	2008-04-03	Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site.	2209167.cif