Crystallography Open Database

Information card for entry 7150194

Preview

Coordinates	7150194.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cis-syn-cis (A) isomer (2,3,11,12-Dicyclohexano- 1,4,7,10,13,16-hexaoxacyclooctadecane) pyrimidine-2,4(1H,3H)-dithione monohydrate
Chemical name	cis-syn-cis (A) isomer (2,3,11,12-Dicyclohexano-1,4,7,10,13,16-hexaoxacyclooctadecane) pyrimidine-2,4(1H,3H)-dithione monohydrate
Formula	C24 H42 N2 O7 S2
Calculated formula	C24 H42 N2 O7 S2
SMILES	S=C1NC(=S)C=CN1.O1CCOCCO[C@@H]2[C@H](OCCOCCO[C@@H]3[C@H]1CCCC3)CCCC2.O
Title of publication	2,4-dithiouracil: the reproducible H-bonded structural motifs in the complexes with 18-membered crown ethers.
Authors of publication	Wang, Wen-Jwu; Ganin, Eduard V.; Fonari, Marina S.; Simonov, Yurii A.; Bocelli, Gabriele
Journal of publication	Organic & biomolecular chemistry
Year of publication	2005
Journal volume	3
Journal issue	16
Pages of publication	3054 - 3058
a	7.988 ± 0.0016 Å
b	21.627 ± 0.004 Å
c	16.439 ± 0.003 Å
α	90°
β	93.17 ± 0.03°
γ	90°
Cell volume	2835.6 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2645
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.0668
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	0.709
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
180287 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/01.	7150194.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150194.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150194.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	7150194.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	7150194.cif
1650	2010-10-21	cif/{1,7}/ Restoring CIF headers in the recently redeposited RSC-originating CIFs.	7150194.cif
1648	2010-10-21	cif/7/, cif/1/ Redepositing files from the 2005-RSC processing that were unambiguously identified by the cod_numbers program. Two files in COD were found truncated, and one has coordinates published in a journal that differ slightly from the COD entry; also the journal name is different -- most probably, the structure was update during publication. I assume however that the currently deposited structures are better description of the publisted research results, and thus overwrite the differing files. The command was: ( set -x; pwd; for i in */outputs/numbers.lst; \ do ( cd $(dirname $(dirname $i)); \ awk '{if($(NF-1)==1)print $NF,$(NF-2)}' outputs/numbers.lst \ \| while read -a line; \ do \ L=$(echo ${line[1]} \ \| awk '{print substr($0,0,1)}'); \ NEW=${line[0]}; \ OLD=~/struct/cod/cif/$L/${line[1]}.cif; \ cif_filter --renumber --start-data ${line[1]} \ $NEW --add-cif-header $OLD > $OLD; \ done ) \ done ) \ 2>&1 \| tee ~/struct/cod/cif/redeposit-2005-RSC.log File 7/7150115.cif was in addition corrected manually (some s.d. values table were specified in an incorrect format).	7150194.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.	7150194.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	7150194.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	7150194.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7150194.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	7150194.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	7150194.cif