Crystallography Open Database

Information card for entry 7050083

Preview

Coordinates	7050083.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Formula	C3 H7 N O2
Calculated formula	C3 H7 N O2
SMILES	C[C@H](C(=O)[O-])[NH3+]
Title of publication	Neutron diffraction investigations of l- and d-alanine at different temperatures: the search for structural evidence for parity violation
Authors of publication	Wilson, Chick C.; Myles, Dean; Ghosh, Minakshi; Johnson, Louise N.; Wang, Wenging
Journal of publication	New Journal of Chemistry
Year of publication	2005
Journal volume	29
Journal issue	10
Pages of publication	1318
a	5.942 ± 0.003 Å
b	12.261 ± 0.005 Å
c	5.785 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	421.5 ± 0.3 Å³
Cell temperature	60 ± 1 K
Ambient diffraction temperature	60 ± 1 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	0.0799
Residual factor for significantly intense reflections	0.0799
Weighted residual factors for significantly intense reflections	0.2012
Weighted residual factors for all reflections included in the refinement	0.2012
Goodness-of-fit parameter for all reflections included in the refinement	1.941
Diffraction radiation probe	neutron
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
209450 (current)	2018-08-07	cif/ Adding quotes around the values of the _atom_type_scat_source data item in entries 4114386, 7050083, 7050084.	7050083.cif
202017	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.	7050083.cif
180054	2016-03-25	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/00.	7050083.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7050083.cif
106285	2014-03-15	cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ \| codid2file \ \| xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually.	7050083.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7050083.cif
1650	2010-10-21	cif/{1,7}/ Restoring CIF headers in the recently redeposited RSC-originating CIFs.	7050083.cif
1648	2010-10-21	cif/7/, cif/1/ Redepositing files from the 2005-RSC processing that were unambiguously identified by the cod_numbers program. Two files in COD were found truncated, and one has coordinates published in a journal that differ slightly from the COD entry; also the journal name is different -- most probably, the structure was update during publication. I assume however that the currently deposited structures are better description of the publisted research results, and thus overwrite the differing files. The command was: ( set -x; pwd; for i in */outputs/numbers.lst; \ do ( cd $(dirname $(dirname $i)); \ awk '{if($(NF-1)==1)print $NF,$(NF-2)}' outputs/numbers.lst \ \| while read -a line; \ do \ L=$(echo ${line[1]} \ \| awk '{print substr($0,0,1)}'); \ NEW=${line[0]}; \ OLD=~/struct/cod/cif/$L/${line[1]}.cif; \ cif_filter --renumber --start-data ${line[1]} \ $NEW --add-cif-header $OLD > $OLD; \ done ) \ done ) \ 2>&1 \| tee ~/struct/cod/cif/redeposit-2005-RSC.log File 7/7150115.cif was in addition corrected manually (some s.d. values table were specified in an incorrect format).	7050083.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.	7050083.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/'	7050083.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7050083.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.	7050083.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)	7050083.cif