Crystallography Open Database

Information card for entry 7108144

Preview

Coordinates	7108144.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H27 N O4 S
Calculated formula	C36 H27 N O4 S
SMILES	c1(ccc(C)cc1)S(=O)(=O)n1c2ccccc2c(c1c1ccccc1)/C=C(/c1ccccc1)OC(=O)c1ccccc1
Title of publication	Preparation of functional benzofurans and indoles via chemoselective intramolecular Wittig reactions
Authors of publication	Yu-Ting Lee; Yeong-Jiunn Jang; Siang-en Syu; Shu-Chi Chou; Chia-Jui Lee; Wenwei Lin
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	8135
a	9.443 ± 0.004 Å
b	17.398 ± 0.008 Å
c	19.97 ± 0.009 Å
α	66.139 ± 0.011°
β	78.522 ± 0.007°
γ	76.82 ± 0.007°
Cell volume	2900 ± 2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1482
Residual factor for significantly intense reflections	0.0994
Weighted residual factors for significantly intense reflections	0.2563
Weighted residual factors for all reflections included in the refinement	0.2963
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180185 (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 7/10/81.	7108144.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.	7108144.cif
64424	2012-08-13	cif/ Adding structures of 7108139, 7108140, 7108141, 7108142, 7108143, 7108144, 7108145, 7108146, 7108147 via cif-deposit CGI script.	7108144.cif