Crystallography Open Database

Information card for entry 7150439

Preview

Coordinates	7150439.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Formula	C12 H19 N3 O4
Calculated formula	C12 H19 N3 O4
SMILES	O1C[C@H](NC(=O)OC(C)(C)C)[C@@H]2C1=NN(C(=O)C2)C
Title of publication	Investigation of a route to ibotenic acid analogues via a reduced pyroglutamate template.
Authors of publication	Ahmed, Omar; Hitchcock, Peter B.; Young, Douglas W.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2006
Journal volume	4
Journal issue	8
Pages of publication	1596 - 1603
a	5.6733 ± 0.0002 Å
b	11.538 ± 0.0009 Å
c	21.3149 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1395.24 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0584
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1067
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	x-ray
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
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.	7150439.cif
180290	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/04.	7150439.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150439.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150439.cif
1650	2010-10-21	cif/{1,7}/ Restoring CIF headers in the recently redeposited RSC-originating CIFs.	7150439.cif
1649	2010-10-21	cif/7/ Redepositing the RSC-2006 data: ( set -x; pwd; \ for i in */outputs/numbers.lst; \ do ( \ cd $(dirname $(dirname $i)); \ awk '{if($3==1)print $NF,$2}' outputs/numbers.lst \ \| while read -a line; \ do \ N=${line[1]}; \ NEW=${line[0]}; \ D=$(echo $N \| awk '{print substr($0,0,1)}'); \ OLD=~/struct/cod/cif/$D/$N.cif; \ cif_filter $NEW \ --renumber \ --start-data $N \ --add-cif-header $OLD \ > $OLD; \ done ) \ done ) 2>&1 \ \| tee ~/struct/cod/cif/redeposit-2006-RSC.log	7150439.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.	7150439.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	7150439.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7150439.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	7150439.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	7150439.cif