Crystallography Open Database

Information card for entry 1506031

Preview

Coordinates	1506031.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 O
Calculated formula	C22 H22 O
SMILES	C[C@@H]1CC2=C([C@H]3[C@@H](C2=O)CCCC3)c2ccc3ccccc3c12.C[C@H]1CC2=C([C@@H]3[C@H](C2=O)CCCC3)c2ccc3ccccc3c12
Title of publication	Friedel-Crafts-type cyclization of 2,2-difluorovinyl ketones via alpha-fluorocarbocations and its application in domino cyclizations.
Authors of publication	Ichikawa, Junji; Kaneko, Mikio; Yokota, Misaki; Itonaga, Masaaki; Yokoyama, Takaharu
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	15
Pages of publication	3167 - 3170
a	7.996 ± 0.005 Å
b	17.12 ± 0.009 Å
c	12.331 ± 0.007 Å
α	90°
β	105.079 ± 0.002°
γ	90°
Cell volume	1629.9 ± 1.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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
Residual factor for all reflections	0.0627
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1584
Weighted residual factors for all reflections included in the refinement	0.1598
Goodness-of-fit parameter for all reflections included in the refinement	1.135
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506031.cif
131991	2015-02-18	cif/1/ (antanas@koala.ibt.lt) Removing extra trailing '&#x0000%' repetitions from 38 CIFs in 1/50/.	1506031.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506031.cif
47940	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506031 via cif-deposit CGI script.	1506031.cif