Crystallography Open Database

Information card for entry 7108658

Preview

Coordinates	7108658.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H70 Cl4 N8 O5
Calculated formula	C82 H69 Cl4 N8 O5
Title of publication	A one-pot multicomponent strategy for stereospecific construction of tricyclic pyrrolo[1,2-a]quinolines
Authors of publication	Tuan-Jie Li; Hong-Mei Yin; Chang-Sheng Yao; Xiang-Shan Wang; Bo Jiang; Shujiang Tu; Guigen Li
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	11966
a	10.186 ± 0.003 Å
b	11.139 ± 0.003 Å
c	31.748 ± 0.008 Å
α	94.892 ± 0.003°
β	90.356 ± 0.004°
γ	94.067 ± 0.004°
Cell volume	3579.8 ± 1.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1224
Residual factor for significantly intense reflections	0.0882
Weighted residual factors for significantly intense reflections	0.2415
Weighted residual factors for all reflections included in the refinement	0.273
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
180190 (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 7/10/86.	7108658.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.	7108658.cif
68675	2012-11-19	cif/ Adding structures of 7108658 via cif-deposit CGI script.	7108658.cif