Crystallography Open Database

Information card for entry 1517162

Preview

Coordinates	1517162.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 I N O
Calculated formula	C14 H14 I N O
SMILES	Ic1ccc(N2C(=O)C=C/C2=C\CCC)cc1
Title of publication	Facile 5-endo amidyl radical cyclization promoted by vinylic iodine substitution.
Authors of publication	Tang, Yu; Li, Chaozhong
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	19
Pages of publication	3229 - 3231
a	13.3697 ± 0.0014 Å
b	8.2751 ± 0.0009 Å
c	13.404 ± 0.0015 Å
α	90°
β	111.977 ± 0.002°
γ	90°
Cell volume	1375.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0668
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1222
Weighted residual factors for all reflections included in the refinement	0.1308
Goodness-of-fit parameter for all reflections included in the refinement	0.944
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
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.	1517162.cif
120432	2014-07-15	cif/ Adding structures of 1517162 via cif-deposit CGI script.	1517162.cif