Crystallography Open Database

Information card for entry 7106167

Preview

Coordinates	7106167.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-nitro-3,5-di(2,4-dichlorophenyl) cyclohexanone
Formula	C18 H13 Cl4 N O3
Calculated formula	C18 Cl4 N O3
SMILES	Clc1c([C@H]2C(N(=O)=O)[C@@H](CC(=O)C2)c2c(Cl)cc(Cl)cc2)ccc(Cl)c1
Title of publication	Efficient synthesis of optically active 4-nitro-cyclohexanones via bifunctional thiourea-base catalyzed double-Michael addition of nitromethane to dienones
Authors of publication	Bin Wu; Guo-Gui Liu; Mei-Qiu Li; Yong Zhang; Shao-Yun Zhang; Jun-Ru Qiu; Xiao-Ping Xu; Shun-Jun Ji; Xing-Wang Wang
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	3992
a	11.575 ± 0.003 Å
b	7.6295 ± 0.0019 Å
c	21.699 ± 0.006 Å
α	90°
β	97.671 ± 0.006°
γ	90°
Cell volume	1899.1 ± 0.9 Å³
Cell temperature	293.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.1503
Weighted residual factors for all reflections included in the refinement	0.1494
Goodness-of-fit parameter for all reflections included in the refinement	5.709
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7106167.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.	7106167.cif
68100	2012-10-17	Fixing bibliography or Z/formula values for some entries.	7106167.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106167.cif
16322	2011-03-24	../uploads/cif-deposit/cod/cif Adding structures of 7106167 via cif-deposit CGI script.	7106167.cif