Crystallography Open Database

Information card for entry 1100571

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Structure parameters

Formula	C22 H39 O6.5
Calculated formula	C22 H39 O6.5
SMILES	C1[C@H](CO)[C@@H](CO)C[C@@H]2[C@H]1C[C@H]1C[C@H]3[C@H](C[C@H]1C2)O[C@@]([C@@](C)(O3)OC)(C)OC.C1[C@@H](CO)[C@H](CO)C[C@@H]2[C@H]1C[C@H]1C[C@@H]3[C@@H](C[C@H]1C2)O[C@]([C@](C)(O3)OC)(C)OC.C1[C@H](CO)[C@@H](CO)C[C@H]2[C@@H]1C[C@@H]1C[C@H]3[C@H](C[C@@H]1C2)O[C@@]([C@@](C)(O3)OC)(C)OC.C1[C@@H](CO)[C@H](CO)C[C@H]2[C@@H]1C[C@@H]1C[C@@H]3[C@@H](C[C@@H]1C2)O[C@]([C@](C)(O3)OC)(C)OC.O.O
Title of publication	2,3,6,7-Tetrasubstituted Perhydroanthracenes: Stereoselective Synthesis and Biconformationality Studies
Authors of publication	Berninger, Jörn; Krauss, Rolf; Weinig, Hans-Georg; Koert, Ulrich; Ziemer, Burkhard; Harms, Klaus
Journal of publication	European Journal of Organic Chemistry
Year of publication	1999
Journal volume	1999
Journal issue	4
Pages of publication	875 - 884
a	10.892 ± 0.003 Å
b	14.457 ± 0.004 Å
c	29.015 ± 0.008 Å
α	100.29 ± 0.03°
β	96.06 ± 0.03°
γ	90.11 ± 0.03°
Cell volume	4469.25 Å³
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301773 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/10 Each referenced PubChem compound corresponds to the full crystal structure.	1100571.cif
177975	2016-03-07	cif/1/10/ (antanas@kurmis) Adding full bibliography for entries 1100569, 1100570, 1100571.	1100571.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	1100571.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1100571.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.	1100571.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/'	1100571.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1100571.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.	1100571.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)	1100571.cif