Crystallography Open Database

Information card for entry 7102224

Preview

Coordinates	7102224.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 I N O
Calculated formula	C13 H12 I N O
SMILES	C1C2CC(=C2c2ccccc2N1C(=O)C)I
Title of publication	Facile formation of iodocyclobutenes by a ruthenium-catalyzed enyne cycloisomerization
Authors of publication	Fürstner, Alois; Schlecker, Andreas; Lehmann, Christian W.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2007
Journal issue	41
Pages of publication	4277 - 4279
a	24.4838 ± 0.0008 Å
b	8.0709 ± 0.0003 Å
c	12.1166 ± 0.0004 Å
α	90°
β	104.469 ± 0.002°
γ	90°
Cell volume	2318.38 ± 0.14 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0382
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0776
Weighted residual factors for all reflections included in the refinement	0.0811
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210767 (current)	2018-09-10	cif/7/ Updating bibliography in entries 7102224, 7113223. Marking entry 7113223 as a duplicate of entry 7102224.	7102224.cif
180124	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/22.	7102224.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7102224.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7102224.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7102224.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7102224.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.	7102224.cif
403	2008-06-25	Comitting the Chem-Comm-2007/ CIF files with extracted structural data.	7102224.cif