Crystallography Open Database

Information card for entry 7109983

Preview

Coordinates	7109983.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 F3 O5
Calculated formula	C21 H19 F3 O5
Title of publication	Ni-Catalyzed [8+3] cycloaddition of tropones with 1,1-cyclopropanediesters
Authors of publication	Ruben Tejero; Alberto Ponce; Javier Adrio; Juan C. Carretero
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	10406
a	8.6119 ± 0.0003 Å
b	9.9168 ± 0.0003 Å
c	12.4569 ± 0.0004 Å
α	70.64 ± 0.002°
β	77.402 ± 0.002°
γ	77.618 ± 0.002°
Cell volume	967.79 ± 0.06 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0575
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.116
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7109983.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.	7109983.cif
89289	2013-10-16	cif/ Adding structures of 7109983 via cif-deposit CGI script.	7109983.cif