Crystallography Open Database

Information card for entry 7106102

Preview

Coordinates	7106102.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Common name	tiazole
Chemical name	tiazole
Formula	C22 H21 N5 O2 S
Calculated formula	C22 H21 N5 O2 S
SMILES	c1(n(c(c2ccccc2)nn1)/N=C/c1c(=O)oc2c(c1)ccc(c2)N(CC)CC)S
Title of publication	Rationally designed fluorescence "turn-on" sensor for Cu2+
Authors of publication	Kyoung Chul Ko; Jia-Sheng Wu; Hyun Jung Kim; Pil Seung Kwon; Jong Wan Kim; Richard A. Bartsch; Jin Yong Lee; Jong Seung Kim
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	3165
a	9.571 ± 0.0001 Å
b	15.534 ± 0.0008 Å
c	16.336 ± 0.0006 Å
α	90°
β	122.09 ± 0.002°
γ	90°
Cell volume	2057.69 ± 0.14 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1448
Residual factor for significantly intense reflections	0.1157
Weighted residual factors for significantly intense reflections	0.2421
Weighted residual factors for all reflections included in the refinement	0.2559
Goodness-of-fit parameter for all reflections included in the refinement	1.222
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
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.	7106102.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7106102.cif
106525	2014-03-15	cif/ (saulius@koala.ibt.lt) Adding DOIs to those Chem. Comm. structure descriptions that did not have it before and that could be matched unambiguously. Unambiguously means: a) journal name is "like 'Chem%Com%'" in SQl parlour b) first author's last name is the same in COD and in PubMed b) publication year and first page are the same in COD and in PubMed database. The commands to change these files where: awk '{print $1, $2}' outputs/join-dois.tab \ \| xargs -i sh -c ' CODID=$(echo {} \| awk "{print \$1}"); DOI=$(echo {} \| awk "{print \$2}"); CODFILE=$(echo $CODID \| codid2file); if ! grep -q _journal_paper_doi $CODFILE; then ( set -x; echo _journal_paper_doi $DOI >> $CODFILE ); else echo $CODID already has DOI; fi' Some files that did not had new-line at the end had to be fixed afterwards (in the ~/struct/cod/cif/7 directory, a COD working copy): svn st \ \| awk '{print $2}' \ \| xargs cifparse -q 2> /dev/null \ \| awk -F"'" '{print $2}' \ \| xargs perl -i -pe 's/_journal_paper_doi/\n_journal_paper_doi/' The working copy containing 'outputs/join-dois.tab' was: Path: /home/saulius/struct/xyz-extraction/dois/chem-comm-refetched-from-pubmed URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction/dois/chem-comm-refetched-from-pubmed Repository Root: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction Repository UUID: 9acf3947-1f02-0410-ae2a-984b57ad209b Revision: 2871 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 2871 Last Changed Date: 2014-03-15 11:18:46 +0200 (Sat, 15 Mar 2014) Three conflicts in files 10/81/7108128.cif, 10/81/7108130.cif and 10/99/7109903.cif were resolved manually.	7106102.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106102.cif
14536	2011-03-11	../uploads/cif-deposit/cod/cif Adding structures of 7106102 via cif-deposit CGI script.	7106102.cif