Crystallography Open Database

Information card for entry 2017549

2017548 << 2017549 >> 2017550

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Coordinates	2017549.cif
Structure factors	2017549.hkl
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Chemical name	<i>O</i>,<i>S</i>-diethyl (4-chlorobenzoyl)imidothiocarbonate
Formula	C12 H14 Cl N O2 S
Calculated formula	C12 H14 Cl N O2 S
SMILES	C(=O)(/N=C(\SCC)OCC)c1ccc(Cl)cc1
Title of publication	Hydrogen-bonding patterns in two aroylthiocarbamates and two aroylimidothiocarbonates
Authors of publication	Insuasty, Henry; Castro, Edison; Sánchez, Edison; Cobo, Justo; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section C
Year of publication	2010
Journal volume	66
Journal issue	3
Pages of publication	o141 - o146
a	7.8028 ± 0.0014 Å
b	9.48 ± 0.002 Å
c	9.86 ± 0.002 Å
α	69.545 ± 0.013°
β	75.683 ± 0.014°
γ	69.548 ± 0.015°
Cell volume	633.7 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0753
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1014
Weighted residual factors for all reflections included in the refinement	0.119
Goodness-of-fit parameter for all reflections included in the refinement	1.122
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
201957 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2017549.cif 2017549.hkl
180844	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/75.	2017549.cif 2017549.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2017549.cif 2017549.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2017549.cif 2017549.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.	2017549.cif 2017549.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2017549.cif 2017549.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).	2017549.cif 2017549.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.	2017549.cif 2017549.hkl
1088	2010-04-11	hkl/ Adding Fobs tada for the recent IUCr data deposition.	2017549.cif 2017549.hkl
1086	2010-04-11	cif/2/, cif/7/ Depositing CIFs from Acta-Cryst-C-2010_03/, Acta-Cryst-E-2010_03/ and Chem-Comm-2010_12-16/ processing directories.	2017549.cif