Crystallography Open Database

Information card for entry 7105626

Preview

Coordinates	7105626.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Formula	C18 H24 Br N O2
Calculated formula	C18 H24 Br N O2
SMILES	Brc1ccc([C@@H](O)[C@@H](N2CCOCC2)C2=CCCCC2)cc1.Brc1ccc([C@H](O)[C@H](N2CCOCC2)C2=CCCCC2)cc1
Title of publication	Solvent-free micorowave-assisted multi-component reaction for preparation of 2-aminoketones as precursors of pseudoephedrine analogues
Authors of publication	Li-Jian Ma; Tsutomu Inokuchi
Journal of publication	Chem. Commun.
Year of publication	2010
Journal volume	46
Journal issue	37
Pages of publication	7037 - 7039
a	10.3812 ± 0.0005 Å
b	11.6853 ± 0.0003 Å
c	8.0564 ± 0.0005 Å
α	100.735 ± 0.004°
β	108.601 ± 0.004°
γ	103.438 ± 0.002°
Cell volume	864.2 ± 0.08 Å³
Cell temperature	296.2 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 significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.1247
Goodness-of-fit parameter for all reflections included in the refinement	1.542
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202017 (current)	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7105626.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.	7105626.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.	7105626.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105626.cif
1713	2010-11-03	../uploads/cif-deposit/cod/cif Adding structures of 7105626 via cif-deposit CGI script.	7105626.cif