Crystallography Open Database

Information card for entry 7107510

Preview

Coordinates	7107510.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H17 N O2
Calculated formula	C26 H17 N O2
SMILES	c1(ccc2c(c1)cccc2)C(=O)c1nc(c(c2ccccc2)o1)c1ccccc1
Title of publication	Convergent integration of two self-labor domino sequences: a novel method for the synthesis of oxazole derivatives from methyl ketones and benzoins
Authors of publication	Wei-Jian Xue; Qi Li; Yan-Ping Zhu; Jun-Gang Wang; An-Xin Wu
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	3485
a	6.211 ± 0.003 Å
b	16.562 ± 0.008 Å
c	18.215 ± 0.009 Å
α	90°
β	94.318 ± 0.009°
γ	90°
Cell volume	1868.4 ± 1.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1109
Residual factor for significantly intense reflections	0.0797
Weighted residual factors for significantly intense reflections	0.1372
Weighted residual factors for all reflections included in the refinement	0.147
Goodness-of-fit parameter for all reflections included in the refinement	1.151
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
180179 (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 7/10/75.	7107510.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.	7107510.cif
47252	2012-03-23	../uploads/cif-deposit/cod/cif Adding structures of 7107509, 7107510, 7107511 via cif-deposit CGI script.	7107510.cif