Crystallography Open Database

Information card for entry 7150167

Preview

Coordinates	7150167.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 O4
Calculated formula	C21 H20 O4
SMILES	O1[C@@H]2C(=C(C[C@H]([C@@H]2c2c1cccc2)c1ccccc1)C(=O)OCC)O.O1[C@H]2C(=C(C[C@@H]([C@H]2c2c1cccc2)c1ccccc1)C(=O)OCC)O
Title of publication	Novel stereoconvergent transformation of 1,2a-disubstituted 1,2,2a,8b-tetrahydro-3H-benzo[b]cyclobuta[d]pyran-3-ones to 1,3-disubstituted 1,2,4a,9b-tetrahydrodibenzofuran-4-ols and its application to the second-generation synthesis of (+/-)-linderol A.
Authors of publication	Yamashita, Masayuki; Inaba, Tomoki; Nagahama, Masaki; Shimizu, Takashi; Kosaka, Sachiko; Kawasaki, Ikuo; Ohta, Shunsaku
Journal of publication	Organic & biomolecular chemistry
Year of publication	2005
Journal volume	3
Journal issue	12
Pages of publication	2296 - 2304
a	22.3809 ± 0.0009 Å
b	17.2516 ± 0.0008 Å
c	9.034 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3488.1 ± 0.4 Å³
Cell 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
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for all reflections included in the refinement	0.2055
Goodness-of-fit parameter for all reflections included in the refinement	1.934
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7150167.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150167.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150167.cif
1650	2010-10-21	cif/{1,7}/ Restoring CIF headers in the recently redeposited RSC-originating CIFs.	7150167.cif
1648	2010-10-21	cif/7/, cif/1/ Redepositing files from the 2005-RSC processing that were unambiguously identified by the cod_numbers program. Two files in COD were found truncated, and one has coordinates published in a journal that differ slightly from the COD entry; also the journal name is different -- most probably, the structure was update during publication. I assume however that the currently deposited structures are better description of the publisted research results, and thus overwrite the differing files. The command was: ( set -x; pwd; for i in */outputs/numbers.lst; \ do ( cd $(dirname $(dirname $i)); \ awk '{if($(NF-1)==1)print $NF,$(NF-2)}' outputs/numbers.lst \ \| while read -a line; \ do \ L=$(echo ${line[1]} \ \| awk '{print substr($0,0,1)}'); \ NEW=${line[0]}; \ OLD=~/struct/cod/cif/$L/${line[1]}.cif; \ cif_filter --renumber --start-data ${line[1]} \ $NEW --add-cif-header $OLD > $OLD; \ done ) \ done ) \ 2>&1 \| tee ~/struct/cod/cif/redeposit-2005-RSC.log File 7/7150115.cif was in addition corrected manually (some s.d. values table were specified in an incorrect format).	7150167.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.	7150167.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/'	7150167.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7150167.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.	7150167.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)	7150167.cif