Crystallography Open Database

Information card for entry 7104900

Preview

Coordinates	7104900.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 Cl2 Cu N2 O2 S
Calculated formula	C17 H16 Cl2 Cu N2 O2 S
SMILES	[Cu]1(Cl)([N](=S(c2c(OC)cccc2)(=O)C)c2cccc3ccc[n]1c23)Cl
Title of publication	A new class of C1-symmetric monosulfoximine ligands for enantioselective hetero Diels‒Alder reactions
Authors of publication	Bolm, Carsten; Verrucci, Marinella; Simic, Oliver; Cozzi, Pier Giorgio; Raabe, Gerhard; Okamura, Hiroaki
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	22
Pages of publication	2826 - 2827
a	9.2118 ± 0.0007 Å
b	9.2989 ± 0.0007 Å
c	22.5174 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1928.8 ± 0.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.021
Residual factor for significantly intense reflections	0.021
Weighted residual factors for all reflections	0.022
Weighted residual factors for all reflections included in the refinement	0.022
Goodness-of-fit parameter for all reflections	2.387
Goodness-of-fit parameter for all reflections included in the refinement	2.404
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
209797 (current)	2018-08-16	cif/7/ Updating bibliography in entries 7104900, 7113490. Marking entry 7113490 as a duplicate of entry 7104900.	7104900.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7104900.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.	7104900.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7104900.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7104900.cif
841	2009-11-13	cif/7/ Adding files for the Chem-Comm-2003_18-22/ deposition.	7104900.cif