Crystallography Open Database

Information card for entry 8100071

Preview

Coordinates	8100071.cif

Structure parameters

Common name	SY-9, 20-oxo-salinomycin
Formula	C42 H67 Na O11
Calculated formula	C42 H67 Na O11
SMILES	C1(=O)[C@@H]([C@H]2CC[C@@H]([C@H]([C@H]([C@@H]([C@H](C4[C@@H]([C@@H]5[C@H](C[C@H]([C@@]6(C=CC(=O)[C@]7(CC[C@]8([C@H]9CC[C@@]%10([C@H](C)[O]9[Na]([OH]%10)(O1)([O]=4)[O]78)CC)C)O6)O5)C)C)CC)C)O)C)O2)C)CC
Title of publication	Crystal structure of 2-(6-[2-(5-ethyl-5-hydroxy-6-methyl-tetrahydro- pyran-2-yl)-15-oxo-2,10,12-trimethyl-1,6,8-trioxa-dispiro[4.1.5.3] pentadec-13-en-9-yl]-2-hydroxy-1,3-dimethyl-4-oxo-heptyl-5-methyl- tetrahydro-pyran-2-yl)-butyrate sodium, Na(C~42~H~67~O~11~), SY-9 ‒ antibiotic 20-oxo-salinomycin
Authors of publication	Paulus, E. F.; Vértesy, L.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2004
Journal volume	219
Journal issue	2
Pages of publication	184 - 186
a	10.5617 ± 0.0005 Å
b	19.158 ± 0.0009 Å
c	21.5366 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4357.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
130149 (current)	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	8100071.cif
106806	2014-03-17	cif/8/10/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8100071.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8100071.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.	8100071.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.	8100071.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/'	8100071.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8100071.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.	8100071.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)	8100071.cif