Crystallography Open Database

Information card for entry 7108564

Preview

Coordinates	7108564.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(S)-5-chloro-3-(2-hydroxy-6-methoxynaphthalen-1-yl)-2,3- dihydro-1H-inden-1-one
Chemical name	(S)-5-chloro-3-(2-hydroxy-6-methoxynaphthalen-1-yl)-2,3-dihydro-1H-inden-1-one
Formula	C20 H15 Cl O3
Calculated formula	C20 H15 Cl O3
SMILES	Clc1cc2[C@@H](c3c(O)ccc4c3ccc(c4)OC)CC(=O)c2cc1
Title of publication	Iminium ion catalysis: the enantioselective Friedel-Crafts alkylation-acetalization cascade of naphthols with alpha,beta-unsaturated cyclic ketones
Authors of publication	Enrico Paradisi; Paolo Righi; Andrea Mazzanti; Silvia Ranieri; Giorgio Bencivenni
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	11178
a	8.6325 ± 0.0013 Å
b	8.6693 ± 0.0013 Å
c	22.017 ± 0.003 Å
α	90°
β	92.146 ± 0.002°
γ	90°
Cell volume	1646.5 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0634
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1258
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180189 (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 7/10/85.	7108564.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.	7108564.cif
68333	2012-10-25	cif/ Adding structures of 7108564, 7108565 via cif-deposit CGI script.	7108564.cif