Crystallography Open Database

Information card for entry 8100063

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Coordinates	8100063.cif
External links	ChemSpider

Structure parameters

Formula	C11 H11 N O4
Calculated formula	C11 H11 N O4
SMILES	O(CC)C(=O)/C(=N/O)C(=O)c1ccccc1
Title of publication	Crystal structure of 2-hydroxyimino-3-oxo-3-phenyl-propionic acid ethyl ester, C~11~H~11~NO~4~
Authors of publication	Ramos Silva, M.; Matos Beja, A.; Paixão, J. A.; Lopes, Susana H.; Cabral, Ana M. T. D. P. V.; Rocha Gonsalves, A. M. d'A.; Sobral, Abilio J. F. N.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2004
Journal volume	219
Journal issue	2
Pages of publication	145 - 146
a	18.37 ± 0.004 Å
b	4.8704 ± 0.0013 Å
c	24.616 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2202.4 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202018 (current)	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8100063.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	8100063.cif
106806	2014-03-17	cif/8/10/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8100063.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8100063.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.	8100063.cif
23	2008-01-27	Removed characters with the high-bit set from all COD CIF files, using the following commands: ff \*.cif \ \| xargs -n1 perl -ne 'print $ARGV,"\n" and last if /[\177-\377]/' \ \| tee have-high-bit-chars.lst cat have-high-bit-chars.lst \ \| xargs -t -n1 -iI sh -c 'iconv -f latin1 I \ \| utf8-to-cif \ \| perl -pe "s//\\\\/g" \ \| fold -w 79 -s > I.tmp; mv I.tmp I' Afterwards, some file were corrected manually, to remove one remaining \177 character, and to fix single-quoted lines that became too long and were folded.	8100063.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/'	8100063.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8100063.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.	8100063.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)	8100063.cif