Crystallography Open Database

Information card for entry 1502592

Preview

Coordinates	1502592.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 I N O2
Calculated formula	C13 H18 I N O2
SMILES	IC(=C(\n1c(=O)cccc1)CO)\CCCCC
Title of publication	Synthesis of a new class of β-iodo N-alkenyl 2-pyridones.
Authors of publication	Tasker, Sarah Z.; Brandsen, Benjamin M.; Ryu, Keun Ah; Snapper, Gregory S.; Staples, Richard J.; DeKock, Roger L.; Anderson, Carolyn E.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	23
Pages of publication	6224 - 6227
a	6.8234 ± 0.0001 Å
b	22.6101 ± 0.0005 Å
c	9.6941 ± 0.0002 Å
α	90°
β	107.665 ± 0.001°
γ	90°
Cell volume	1425.06 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0261
Residual factor for significantly intense reflections	0.0208
Weighted residual factors for significantly intense reflections	0.041
Weighted residual factors for all reflections included in the refinement	0.0423
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1502592.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502592.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502592.cif
35879	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502592 via cif-deposit CGI script.	1502592.cif