Crystallography Open Database

Information card for entry 7109917

Preview

Coordinates	7109917.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	13-iodo-8-methyl-phenyl-5-(phenylamino)-4bH-isoquinolino[2,1-a]quinazolin-6(5H) -one ethyl acetate solvate
Formula	C31 H26 I N3 O2
Calculated formula	C31 H26 I N3 O2
SMILES	C12c3ccccc3C(=C(c3ccccc3)N2c2ccc(cc2C(=O)N1Nc1ccccc1)C)I.CC(=O)OCC
Title of publication	Electrophile induced branching cascade: a powerful approach to access various molecular scaffolds and their exploration as novel anti-mycobacterial agents
Authors of publication	Nitin T. Patil; Ashok Konala; Sudha Sravanti; Ashita Singh; Ramesh Ummanni; Balasubramanian Sridhar
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	10109
a	13.303 ± 0.004 Å
b	14.085 ± 0.005 Å
c	15.615 ± 0.005 Å
α	78.968 ± 0.006°
β	71.429 ± 0.006°
γ	88.226 ± 0.006°
Cell volume	2720.8 ± 1.5 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1125
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.1499
Goodness-of-fit parameter for all reflections included in the refinement	0.98
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
180205 (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 7/10/99.	7109917.cif
124221	2014-09-25	cif/7 Fixing Z values and formulae for several entries.	7109917.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.	7109917.cif
88788	2013-10-07	cif/ Adding structures of 7109915, 7109916, 7109917 via cif-deposit CGI script.	7109917.cif