Crystallography Open Database

Information card for entry 7108430

Preview

Coordinates	7108430.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H17 I O3
Calculated formula	C15 H17 I O3
SMILES	[I](=C1C(=O)CC(CC1=O)(C)C)c1ccccc1OC
Title of publication	New highly soluble dimedone-derived iodonium ylides: preparation, X-ray structure, and reaction with carbodiimide leading to oxazole derivatives
Authors of publication	Chenjie Zhu; Akira Yoshimura; Pavlo Solntsev; Lei Ji; Yunyang Wei; Victor N. Nemykin; Viktor V. Zhdankin
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	10108
a	7.9997 ± 0.0003 Å
b	9.0944 ± 0.0003 Å
c	10.6971 ± 0.0007 Å
α	73.485 ± 0.005°
β	86.48 ± 0.006°
γ	69.563 ± 0.005°
Cell volume	698.55 ± 0.07 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0159
Residual factor for significantly intense reflections	0.0151
Weighted residual factors for all reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0397
Weighted residual factors for all reflections included in the refinement	0.0401
Goodness-of-fit parameter for all reflections included in the refinement	0.9987
Diffraction radiation wavelength	0.71075 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.	7108430.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.	7108430.cif
66944	2012-09-18	cif/ Adding structures of 7108429, 7108430, 7108431 via cif-deposit CGI script.	7108430.cif