Crystallography Open Database

Information card for entry 4020845

4020844 << 4020845 >> 4020846

Preview

Coordinates	4020845.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H14 Br2 O2
Calculated formula	C10 H14 Br2 O2
SMILES	BrC1=CCC[C@H](O)C(=CCC[C@@H]1O)Br.BrC1=CCC[C@@H](O)C(=CCC[C@H]1O)Br
Title of publication	Synthetic and Theoretical Studies of Cyclobuta[1,2:3,4]dicyclopentene. Organocobalt Intermediates in the Construction of the Unsaturated Carbon Skeleton and Their Transformation into Novel Cobaltacyclic Complexes by C-C Insertion
Authors of publication	Andrew G. Myers; Miki Sogi; Michael A. Lewis; Stephen P. Arvedson
Journal of publication	Journal of Organic Chemistry
Year of publication	2004
Journal volume	69
Pages of publication	2516 - 2525
a	5.9571 ± 0.0006 Å
b	14.09 ± 0.0014 Å
c	13.521 ± 0.0014 Å
α	90°
β	96.877 ± 0.002°
γ	90°
Cell volume	1126.7 ± 0.2 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178386 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/08.	4020845.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4020845.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4020845.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' ) &	4020845.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.	4020845.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.	4020845.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/'	4020845.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4020845.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.	4020845.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)	4020845.cif