Crystallography Open Database

Information card for entry 7150405

Preview

Coordinates	7150405.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	L-Alanyl-L-alanyl-L-alanine
Chemical name	L-Alanyl-L-alanyl-L-alanine
Formula	C9 H18 N3 O4.5
Calculated formula	C9 H18 N3 O4.25
Title of publication	Atomic and bond topological properties of the tripeptide L-alanyl-L-alanyl-L-alanine based on its experimental charge density obtained at 20 K.
Authors of publication	Rödel, E; Messerschmidt, M.; Dittrich, B.; Luger, P.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2006
Journal volume	4
Journal issue	3
Pages of publication	475 - 481
a	18.4408 ± 0.0021 Å
b	5.2153 ± 0.0006 Å
c	24.8543 ± 0.0028 Å
α	90°
β	98.765 ± 0.002°
γ	90°
Cell volume	2362.4 ± 0.5 Å³
Cell temperature	20 K
Ambient diffraction temperature	20 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0247
Residual factor for significantly intense reflections	0.0183
Weighted residual factors for all reflections included in the refinement	0.0153
Goodness-of-fit parameter for all reflections included in the refinement	0.665
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
192340 (current)	2017-02-20	cif/7/15/04/ (antanas@kurmis) Marking atoms 'DUM0' and 'DUM1' as dummy atoms in entry 7150405.	7150405.cif
192336	2017-02-20	cif/7/ (antanas@kurmis) Adding the _atom_site_type_symbol data item in entries 7102180, 7107904, 7107905, 7150405, 7218151.	7150405.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.	7150405.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150405.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150405.cif
1650	2010-10-21	cif/{1,7}/ Restoring CIF headers in the recently redeposited RSC-originating CIFs.	7150405.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	7150405.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.	7150405.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	7150405.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/'	7150405.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7150405.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.	7150405.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)	7150405.cif