Crystallography Open Database

Information card for entry 7109063

Preview

Coordinates	7109063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 Cl N
Calculated formula	C24 H22 Cl N
SMILES	Clc1ccc(/C=C/[C@H]2N(Cc3c2cccc3)c2ccc(c(c2)C)C)cc1
Title of publication	Palladium-catalyzed insertion of N-tosylhydrazones for the synthesis of isoindolines
Authors of publication	Ping-Xin Zhou; Jian-Yi Luo; Lian-Biao Zhao; Yu-Ying Ye; Yong-Min Liang
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	3254
a	30.0639 ± 0.0018 Å
b	6.1724 ± 0.0003 Å
c	21.5055 ± 0.0016 Å
α	90°
β	104.784 ± 0.006°
γ	90°
Cell volume	3858.6 ± 0.4 Å³
Cell temperature	290.3 ± 0.2 K
Ambient diffraction temperature	290.3 ± 0.2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	I 1 2 1
Hall space group symbol	I 2y
Residual factor for all reflections	0.0971
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1294
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
194155 (current)	2017-03-10	cif/7 Fixing some Z values and formulae.	7109063.cif
180194	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 7/10/90.	7109063.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.	7109063.cif
77590	2013-03-29	cif/ Adding structures of 7109063 via cif-deposit CGI script.	7109063.cif