Crystallography Open Database

Information card for entry 4021064

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Structure parameters

Formula	C39 H48 O12
Calculated formula	C52 H64 O16
SMILES	O1[C@]2(OC(=O)C1(C)C)[C@@H]1[C@@H]3[C@@]4([C@@H]([C@@H]5[C@H]1[C@]1(OC(=O)C(O1)(C)C)C(=O)[C@H]3[C@]45CCC)C2=O)CCC.O1[C@@]2(OC(=O)C1(C)C)[C@H]1[C@H]3[C@]4([C@H]([C@H]5[C@@H]1[C@@]1(OC(=O)C(O1)(C)C)C(=O)[C@@H]3[C@@]45CCC)C2=O)CCC
Title of publication	Electrochemical Synthesis of Dimerizing and Nondimerizing Orthoquinone Monoketals
Authors of publication	Denis Deffieux; Isabelle Fabre; Alexander Titz; Jean-Michel Léger; Stéphane Quideau
Journal of publication	Journal of Organic Chemistry
Year of publication	2004
Journal volume	69
Pages of publication	8731 - 8738
a	11.075 ± 0.001 Å
b	18.989 ± 0.003 Å
c	23.195 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4878 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4021064.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	4021064.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4021064.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4021064.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.	4021064.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/'	4021064.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4021064.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.	4021064.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)	4021064.cif