Crystallography Open Database

Information card for entry 4020622

4020621 << 4020622 >> 4020623

Preview

Coordinates	4020622.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H26 O2
Calculated formula	C30 H26 O2
SMILES	O=C1[C@H]([C@]2([C@]3(c4ccccc4[C@@]1([C@@H]2C(=O)C=C3C)C)c1ccccc1)C)c1ccccc1.O=C1[C@@H]([C@@]2([C@@]3(c4ccccc4[C@]1([C@H]2C(=O)C=C3C)C)c1ccccc1)C)c1ccccc1
Title of publication	Site Selectivity Switch in Lewis Acid Catalysis. Mechanism and Kinetic Simulation of Skeletal Rearrangement of Cyclobutene-Fused Homoquinones
Authors of publication	Ken Kokubo; Takuya Koizumi; Kenji Harada; Eiko Mochizuki; Takumi Oshima
Journal of publication	Journal of Organic Chemistry
Year of publication	2005
Journal volume	70
Pages of publication	7776 - 7779
a	15.503 ± 0.005 Å
b	8.505 ± 0.002 Å
c	16.954 ± 0.003 Å
α	90°
β	100.37 ± 0.02°
γ	90°
Cell volume	2198.97 Å³
Cell temperature	288.2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178384 (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 4/02/06.	4020622.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4020622.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4020622.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.	4020622.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.	4020622.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/'	4020622.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4020622.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.	4020622.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)	4020622.cif