Crystallography Open Database

Information card for entry 7108621

Preview

Coordinates	7108621.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H15 N2 O6.5
Calculated formula	C10 H15 N2 O6.5
SMILES	O1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1N1C(=O)NC(=O)C(C)=C1.O
Title of publication	Expanding the molecular recognition repertoire of antifreeze polypeptides: effects on nucleoside crystal growth
Authors of publication	Sen Wang; Xin Wen; Pavle Nikolovski; Vonny Juwita; Josh Fnu Arifin
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	11555
a	13.9973 ± 0.0005 Å
b	17.244 ± 0.0006 Å
c	4.8028 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1159.25 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0343
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0554
Weighted residual factors for all reflections included in the refinement	0.0558
Goodness-of-fit parameter for all reflections included in the refinement	2.877
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
277870 (current)	2022-09-15	cif/ Added space group information derived from the space group operation list using the 'cif_filter' program.	7108621.cif
211332	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	7108621.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7108621.cif
120649	2014-07-22	cif/7/10/86/ (saulius@koala.ibt.lt) Fixing symmetry operators and spa ce group in 7108621.cif.	7108621.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.	7108621.cif
68512	2012-11-07	cif/ Adding structures of 7108621 via cif-deposit CGI script.	7108621.cif