Crystallography Open Database

Information card for entry 4020503

4020502 << 4020503 >> 4020504

Preview

Coordinates	4020503.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 O2
Calculated formula	C12 H18 O2
SMILES	OC12C[C@@H]3C([C@@H](CC(C1)C3)C2)C(=O)C.OC12C[C@H]3C([C@H](CC(C1)C3)C2)C(=O)C
Title of publication	Oxygenation of Alkane C-H Bonds with Methyl(trifluoromethyl)dioxirane: Effect of the Substituents and the Solvent on the Reaction Rate
Authors of publication	María E. González Núñez; Jorge Royo; Rossella Mello; Minerva Báguena; Jaime Martínez Ferrer; Carmen Ramírez de Arellano; Gregorio Asensio; G. K. Surya Prakash
Journal of publication	Journal of Organic Chemistry
Year of publication	2005
Journal volume	70
Pages of publication	7919 - 7924
a	8.355 ± 0.002 Å
b	11.4931 ± 0.0012 Å
c	10.8936 ± 0.0013 Å
α	90°
β	90.204 ± 0.015°
γ	90°
Cell volume	1046.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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
178383 (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 4/02/05.	4020503.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4020503.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4020503.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.	4020503.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.	4020503.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/'	4020503.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4020503.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.	4020503.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)	4020503.cif