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Information card for entry 7150192
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Coordinates | 7150192.cif |
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Original paper (by DOI) | HTML |
External links | ChemSpider |
Common name | 1,4,7,10,13,16-hexaoxacyclooctadecane pyrimidine-2,4(1H,3H)- dithione monohydrate |
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Chemical name | 1,4,7,10,13,16-hexaoxacyclooctadecane pyrimidine-2,4(1H,3H)-dithione monohydrate |
Formula | C16 H30 N2 O7 S2 |
Calculated formula | C16 H30 N2 O7 S2 |
SMILES | S=C1NC(=S)C=CN1.O1CCOCCOCCOCCOCCOCC1.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 | 7.707 ± 0.0015 Å |
b | 17.374 ± 0.004 Å |
c | 16.622 ± 0.003 Å |
α | 90° |
β | 92.17 ± 0.03° |
γ | 90° |
Cell volume | 2224.1 ± 0.8 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 | 0.0667 |
Residual factor for significantly intense reflections | 0.0452 |
Weighted residual factors for significantly intense reflections | 0.1237 |
Weighted residual factors for all reflections included in the refinement | 0.132 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7150192.cif |
180287 | 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. |
7150192.cif |
120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150192.cif |
35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150192.cif |
31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
7150192.cif |
1650 | 2010-10-21 | cif/{1,7}/ Restoring CIF headers in the recently redeposited RSC-originating CIFs. |
7150192.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). |
7150192.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. |
7150192.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. |
7150192.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/' |
7150192.cif |
14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
7150192.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. |
7150192.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) |
7150192.cif |
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Users of the data should acknowledge the original authors of the
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