Crystallography Open Database

Information card for entry 7150429

Preview

Coordinates	7150429.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Common name	1,2-bis(2'-methyl-5'-((((R)-1-phenylethyl)amino)carbonyl)- thien-3'-yl)-perfluorocyclopentene
Chemical name	1,2-bis(2'-methyl-5'-{[((R)-1-phenylethyl)amino]carbonyl}-thien-3'-yl)- perfluorocyclopentene
Formula	C33 H28 F6 N2 O2 S2
Calculated formula	C33 H28 F6 N2 O2 S2
SMILES	s1c(C(=O)N[C@@H](c2ccccc2)C)cc(c1C)C1=C(c2cc(sc2C)C(=O)N[C@@H](c2ccccc2)C)C(F)(F)C(F)(F)C1(F)F
Title of publication	Diastereoselective cyclization of a dithienylethene switch through single crystal confinement.
Authors of publication	Uchida, Kingo; Walko, Martin; de Jong, Jaap J. D.; Sukata, Shin-ichiro; Kobatake, Seiya; Meetsma, Auke; van Esch, Jan; Feringa, Ben L.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2006
Journal volume	4
Journal issue	6
Pages of publication	1002 - 1006
a	12.358 ± 0.001 Å
b	14.623 ± 0.001 Å
c	19.349 ± 0.002 Å
α	90°
β	106.678 ± 0.001°
γ	90°
Cell volume	3349.5 ± 0.5 Å³
Cell temperature	170 ± 1 K
Ambient diffraction temperature	170 ± 1 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0948
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.1546
Weighted residual factors for all reflections included in the refinement	0.17
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202017 (current)	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7150429.cif
180290	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/04.	7150429.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150429.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150429.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7150429.cif
1650	2010-10-21	cif/{1,7}/ Restoring CIF headers in the recently redeposited RSC-originating CIFs.	7150429.cif
1649	2010-10-21	cif/7/ Redepositing the RSC-2006 data: ( set -x; pwd; \ for i in */outputs/numbers.lst; \ do ( \ cd $(dirname $(dirname $i)); \ awk '{if($3==1)print $NF,$2}' outputs/numbers.lst \ \| while read -a line; \ do \ N=${line[1]}; \ NEW=${line[0]}; \ D=$(echo $N \| awk '{print substr($0,0,1)}'); \ OLD=~/struct/cod/cif/$D/$N.cif; \ cif_filter $NEW \ --renumber \ --start-data $N \ --add-cif-header $OLD \ > $OLD; \ done ) \ done ) 2>&1 \ \| tee ~/struct/cod/cif/redeposit-2006-RSC.log	7150429.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.	7150429.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.	7150429.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/'	7150429.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7150429.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.	7150429.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)	7150429.cif