Crystallography Open Database

Information card for entry 7108389

Preview

Coordinates	7108389.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-methyl-3-(3-nitrophenyl)-1-phenylimidazolidin-2-one
Formula	C16 H15 N3 O3
Calculated formula	C16 H15 N3 O3
SMILES	O=C1N(c2ccccc2)CC(N1c1cccc(N(=O)=O)c1)C
Title of publication	Aryl-linked imidazolidin-2-ones as non-peptidic beta-strand mimetics
Authors of publication	Charlotte L. Sutherell; Sam Thompson; Richard T. W. Scott; Andrew D. Hamilton
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	9834
a	7.5757 ± 0.0001 Å
b	11.7655 ± 0.0002 Å
c	30.9842 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2761.68 ± 0.07 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0703
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for all reflections	0.0639
Weighted residual factors for significantly intense reflections	0.0504
Weighted residual factors for all reflections included in the refinement	0.048
Goodness-of-fit parameter for all reflections included in the refinement	1.0864
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7108389.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.	7108389.cif
66707	2012-09-13	cif/ Adding structures of 7108389, 7108390 via cif-deposit CGI script.	7108389.cif