Crystallography Open Database

Information card for entry 7106100

Preview

Coordinates	7106100.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	10102a
Formula	C23 H25 N O3
Calculated formula	C23 H25 N O3
SMILES	N1[C@]([C@@H](C(=C)C1=O)c1ccccc1)(C(=O)OCc1ccccc1)CC(C)C.N1[C@@]([C@H](C(=C)C1=O)c1ccccc1)(C(=O)OCc1ccccc1)CC(C)C
Title of publication	Novel methodologies for the synthesis of functionalized pyroglutamates
Authors of publication	Srinivas Tekkam; M. A. Alam; Subash C. Jonnalagadda; Venkatram R. Mereddy
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	3219
a	8.4398 ± 0.0011 Å
b	10.1347 ± 0.0013 Å
c	13.0478 ± 0.0017 Å
α	94.817 ± 0.002°
β	107.229 ± 0.002°
γ	109.137 ± 0.002°
Cell volume	986.6 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0874
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.1078
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
180165 (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 7/10/61.	7106100.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.	7106100.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106100.cif
14534	2011-03-11	../uploads/cif-deposit/cod/cif Adding structures of 7106098, 7106099, 7106100 via cif-deposit CGI script.	7106100.cif