Crystallography Open Database

Information card for entry 7100116

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Structure parameters

Common name	2-(4-cyanobenzyliden)-cycloheptan-1-one / permethylated-gamma- cyclodextrin
Formula	C87 H143 N O41
Calculated formula	C87 H143 N O41
SMILES	c1c(ccc(C#N)c1)C=C1CCCCCC1=O.COC[C@@H]1[C@H]2O[C@H]3O[C@@H]([C@@H](O[C@@H]4[C@H](OC)[C@@H](OC)[C@H](O[C@H]5O[C@@H]([C@@H](O[C@H]6O[C@@H]([C@@H](O[C@H]7O[C@H](COC)[C@@H](O[C@H]8O[C@H](COC)[C@@H](O[C@@H]9[C@H](OC)[C@H]([C@@H]([C@H](O9)COC)O[C@H]([C@H](OC)[C@H]2OC)O1)OC)[C@@H]([C@H]8OC)OC)[C@@H]([C@H]7OC)OC)[C@H](OC)[C@H]6OC)COC)[C@@H]([C@H]5OC)OC)COC)[C@@H](COC)O4)[C@H](OC)[C@H]3OC)COC
Title of publication	New synthesis of (Z,E)-2,7-bis(4-cyanobenzylidene)cycloheptan-1-one under stereospecific constraints induced by host-guest interactions
Authors of publication	Arnaud Grandeury; Samuel Petit; Servane Coste; Gerard Coquerel; Cecile Perrio; Geraldine Gouhier
Journal of publication	Chemical Communications
Year of publication	2005
a	10.8191 ± 0.0007 Å
b	29.4126 ± 0.0019 Å
c	31.945 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	10165.6 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
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.	7100116.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	7100116.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	7100116.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7100116.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.	7100116.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/'	7100116.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7100116.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.	7100116.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)	7100116.cif