Crystallography Open Database

Information card for entry 7108414

Preview

Coordinates	7108414.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-Butylindeno(2,1-c)pyran-3,9-dione
Chemical name	1-Butylindeno[2,1-c]pyran-3,9-dione
Formula	C16 H14 O3
Calculated formula	C16 H14 O3
SMILES	o1c(=O)cc2c3ccccc3C(=O)c2c1CCCC
Title of publication	Palladium(II)-catalysed tandem cyclization of electron-deficient aromatic enynes
Authors of publication	Na Wu; Antonios Messinis; Andrei S. Batsanov; Zhen Yang; Andrew Whiting; Todd B. Marder
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	9986
a	5.3708 ± 0.0002 Å
b	7.2029 ± 0.0003 Å
c	16.9507 ± 0.0008 Å
α	96.461 ± 0.002°
β	93.246 ± 0.002°
γ	110.029 ± 0.002°
Cell volume	608.98 ± 0.05 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0627
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	0.959
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180188 (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 7/10/84.	7108414.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.	7108414.cif
66777	2012-09-13	cif/ Adding structures of 7108414, 7108415, 7108416, 7108417, 7108418 via cif-deposit CGI script.	7108414.cif