Crystallography Open Database

Information card for entry 4101613

Preview

Coordinates	4101613.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 I N O
Calculated formula	C16 H20 I N O
SMILES	Ic1c(N(C2C=CCCC2)C(=O)C)c(cc(c1)C)C
Title of publication	Radical and Heck cyclizations of diastereomeric o-haloanilide atropisomers.
Authors of publication	Guthrie, David B.; Geib, Steven J.; Curran, Dennis P.
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Journal issue	1
Pages of publication	115 - 122
a	9.0294 ± 0.0005 Å
b	9.6581 ± 0.0005 Å
c	19.4301 ± 0.001 Å
α	79.283 ± 0.001°
β	79.355 ± 0.001°
γ	79.77 ± 0.001°
Cell volume	1618.13 ± 0.15 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0627
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.141
Weighted residual factors for all reflections included in the refinement	0.1482
Goodness-of-fit parameter for all reflections included in the refinement	1.184
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178762 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/16.	4101613.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4101613.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101613.cif
21810	2011-06-29	../uploads/cif-deposit/cod/cif Adding structures of 4101613 via cif-deposit CGI script.	4101613.cif