Crystallography Open Database

Information card for entry 7105463

Preview

Coordinates	7105463.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H18 N2 O4 S
Calculated formula	C26 H18 N2 O4 S
SMILES	N(C#CC#CC#Cc1ccc(cc1)N(=O)=O)(S(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
Title of publication	Synthesis and molecular properties of donor-pi-spacer-acceptor ynamides with up to four conjugated alkyne units.
Authors of publication	Witulski, Bernhard; Schweikert, Torsten; Schollmeyer, Dieter; Nemkovich, Nicolai A
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	17
Pages of publication	2953 - 2955
a	7.637 ± 0.0011 Å
b	7.8133 ± 0.0011 Å
c	19.483 ± 0.003 Å
α	82.132 ± 0.009°
β	81.809 ± 0.009°
γ	76.056 ± 0.009°
Cell volume	1110.4 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0943
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1222
Weighted residual factors for all reflections included in the refinement	0.1342
Goodness-of-fit parameter for all reflections included in the refinement	0.891
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180158 (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 7/10/54.	7105463.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.	7105463.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105463.cif
1107	2010-04-18	cif/7/ Depositing crystal data extracted from Chem-Comm-2010_17/.	7105463.cif