Crystallography Open Database

Information card for entry 7107014

Preview

Coordinates	7107014.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H40 N7 O3 S
Calculated formula	C31 H32 N7 O2 S
SMILES	c12c(cc(Cn3c(C)nc(c(c3=O)Cc3ccc(cc3)c3c(cccc3)c3[nH]nnn3)C)s2)C(C)(C)[N](C1(C)C)=O
Title of publication	Novel Paramagnetic AT1 Receptor Antagonists
Authors of publication	Nichole P. H. Tan; Michelle K. Taylor; Steven E. Bottle; Christine E. Wright; James Ziogas; Jonathan M. White; Carl H. Schiesser; Nitya V. Jani
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	12083
a	15.568 ± 0.0007 Å
b	11.9747 ± 0.0005 Å
c	35.0893 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	6541.4 ± 0.5 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1058
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	0.712
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180174 (current)	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/70.	7107014.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.	7107014.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7107014.cif
29439	2011-11-03	../uploads/cif-deposit/cod/cif Adding structures of 7107014 via cif-deposit CGI script.	7107014.cif