Crystallography Open Database

Information card for entry 4101168

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Structure parameters

Formula	C22 H20 Cl O P
Calculated formula	C22 H20 Cl O P
SMILES	Clc1ccc(C(=C)[C@@H](P(=O)(c2ccccc2)c2ccccc2)C)cc1
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
a	6.106 ± 0.004 Å
b	13.973 ± 0.006 Å
c	16.979 ± 0.008 Å
α	81.21 ± 0.02°
β	87.89 ± 0.02°
γ	76.99 ± 0.02°
Cell volume	1394 ± 1 Å³
Cell temperature	123.1 K
Number of distinct elements	5
Space group number	1
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
277856 (current)	2022-09-15	cif/ Added space group information derived from the space group operation list using the 'cif_filter' program.	4101168.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4101168.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	4101168.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101168.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.	4101168.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/'	4101168.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4101168.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.	4101168.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)	4101168.cif