Crystallography Open Database

Information card for entry 7102987

Preview

Coordinates	7102987.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C14 H11 Br N2 O2
Calculated formula	C14 H11 Br N2 O2
SMILES	c1(ccccc1[C@H]1[C@H](C(=O)OCC)C1(C#N)C#N)Br.c1(ccccc1[C@@H]1[C@@H](C(=O)OCC)C1(C#N)C#N)Br
Title of publication	One-step synthesis of polysubstituted benzene derivatives by multi-component cyclization of alpha-bromoacetate, malononitrile and aromatic aldehydes.
Authors of publication	Yan, Chao Guo; Song, Xiao Kai; Wang, Qi Fang; Sun, Jing; Siemeling, Ulrich; Bruhn, Clemens
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2008
Journal issue	12
Pages of publication	1440 - 1442
a	7.0199 ± 0.0007 Å
b	8.0123 ± 0.0005 Å
c	24.381 ± 0.002 Å
α	90°
β	95.198 ± 0.008°
γ	90°
Cell volume	1365.7 ± 0.2 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
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	0.0506
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1085
Goodness-of-fit parameter for all reflections included in the refinement	0.947
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
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.	7102987.cif
180131	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 7/10/29.	7102987.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.	7102987.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7102987.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	7102987.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7102987.cif
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	7102987.cif
686	2009-04-27	Depositing 857 CIFs from Chem-Comm-2008.	7102987.cif