Crystallography Open Database

Information card for entry 8100014

Preview

Coordinates	8100014.cif

Structure parameters

Formula	C18 H20 O2
Calculated formula	C18 H20 O2
SMILES	[C@@]12([C@@H]3C=Cc4ccccc4[C@@H]3C[C@@H](C(=O)O2)C1)C(C)C.[C@]12([C@H]3C=Cc4ccccc4[C@H]3C[C@H](C(=O)O2)C1)C(C)C
Title of publication	Crystal structure of 1-isopropyl-15-oxatetracyclo-[11.2.1.02,11.05, 10]hexadeca-3,5(10),6,8-tetraen-14-one, C~18~H~20~O~2~
Authors of publication	Berndt, M.; Brüdgam, I.; Hartl, H.; Reißig, H.-U.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2004
Journal volume	219
Journal issue	1
Pages of publication	51 - 52
a	21.37 ± 0.004 Å
b	5.6424 ± 0.0011 Å
c	23.686 ± 0.005 Å
α	90°
β	104.346 ± 0.005°
γ	90°
Cell volume	2767 ± 0.9 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8100014.cif
106804	2014-03-17	cif/8/10/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8100014.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8100014.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' ) &	8100014.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.	8100014.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	8100014.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/'	8100014.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8100014.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.	8100014.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)	8100014.cif