Crystallography Open Database

Information card for entry 8100789

Preview

Coordinates	8100789.cif

Structure parameters

Formula	C18 H26 O5
Calculated formula	C18 H26 O5
SMILES	O1C([C@@H](C=C1C)[C@@H]1C(=CCCC1(C)C)C)(C(=O)OC)C(=O)OC.O1C([C@H](C=C1C)[C@H]1C(=CCCC1(C)C)C)(C(=O)OC)C(=O)OC
Title of publication	Crystal structure of 3R(S)-1'S(R)-2,2-dimethoxycarbonyl-3-(2',6',6'- trimethyl-2'-cyclohexen-1'-yl)-2,3-dihydrofuran, C~18~H~26~O~5~
Authors of publication	Daut-Ozdemir, Ayse; Anac, Olcay; Borrmann, Horst; Somer, Mehmet
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2002
Journal volume	217
Journal issue	4
Pages of publication	607 - 608
a	8.6823 ± 0.0007 Å
b	9.7285 ± 0.0007 Å
c	10.6426 ± 0.0008 Å
α	80.779 ± 0.006°
β	89.142 ± 0.007°
γ	80.3 ± 0.007°
Cell volume	874.57 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
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
130149 (current)	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	8100789.cif
103378	2014-03-04	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8100789.cif
100680	2014-02-06	cif/8/10/ (antanas@lokys.ibt.lt) Added paper volumes.	8100789.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8100789.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	8100789.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.	8100789.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/'	8100789.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8100789.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.	8100789.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)	8100789.cif