Crystallography Open Database

Information card for entry 7109509

Preview

Coordinates	7109509.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C18 H16 N2 O3
Calculated formula	C18 H16 N2 O3
SMILES	c1cccc2c1C(C)(C)C(=N2)/C=C/c1c(ccc(c1)N(=O)=O)O
Title of publication	Stress acidulated amphoteric molecules and mechanochromism via reversible intermolecular proton transfer
Authors of publication	Yi Wang; Minjie Li; Yumo Zhang; Jin Yang; Shaoyin Zhu; Lan Sheng; Xudong Wang; Bing Yang; Sean Xiao-An Zhang
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	6587
a	16.289 ± 0.005 Å
b	5.772 ± 0.005 Å
c	16.527 ± 0.005 Å
α	90 ± 0.005°
β	92.596 ± 0.005°
γ	90 ± 0.005°
Cell volume	1552.3 ± 1.5 Å³
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.067
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301853 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure.	7109509.cif
191076	2017-01-29	cif/ (antanas@kurmis) Changing the _geom_angle_atom_site_symbol_1, _geom_angle_atom_site_symbol_2, _geom_angle_atom_site_symbol_3, _geom_bond_atom_site_symbol_1, _geom_bond_atom_site_symbol_2 tags to the _geom_angle_atom_site_label_1, _geom_angle_atom_site_label_2, _geom_angle_atom_site_label_3, _geom_bond_atom_site_label_1, _geom_bond_atom_site_label_2 tags in entries 4065990, 7020120, 7051317, 7109509, 7219966.	7109509.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7109509.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.	7109509.cif
86373	2013-06-28	cif/ Adding structures of 7109509, 7109510, 7109511 via cif-deposit CGI script.	7109509.cif