Crystallography Open Database

Information card for entry 7106111

Preview

Coordinates	7106111.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H13 F3 N3 O4
Calculated formula	C18 H13 F3 N3 O4
SMILES	N1=C(C(F)(F)F)[C@@H]([C@@H](Nc2c1cccc2)c1ccc(cc1)N(=O)=O)C(=O)OC.N1=C(C(F)(F)F)[C@H]([C@H](Nc2c1cccc2)c1ccc(cc1)N(=O)=O)C(=O)OC
Title of publication	First one-pot stereoselective synthesis of cis-2,3-dihydro-4-perfluoroalkyl-1H-1,5-benzodiazepines via a catalyst-free three-component reaction
Authors of publication	Jiechao Xu; Jiamei Wei; Jiaping Zhang; Wenwen Zhao; Jie Chen; Hongmei Deng; Min Shao; Xiaoyu Wu; Hui Zhang; Weiguo Cao
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	3607
a	8.825 ± 0.006 Å
b	9.598 ± 0.007 Å
c	12.295 ± 0.009 Å
α	88.156 ± 0.01°
β	70.934 ± 0.009°
γ	63.004 ± 0.008°
Cell volume	868.7 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0858
Residual factor for significantly intense reflections	0.0721
Weighted residual factors for significantly intense reflections	0.2149
Weighted residual factors for all reflections included in the refinement	0.2275
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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.	7106111.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	7106111.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.	7106111.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106111.cif
22586	2011-07-05	cif/7/ Fixing confused year, issue and page numbers for structures 7106050, 7106111, 7106120 and 7106121.	7106111.cif
16274	2011-03-22	../uploads/cif-deposit/cod/cif Adding structures of 7106111 via cif-deposit CGI script.	7106111.cif