Crystallography Open Database

Information card for entry 4027713

Preview

Structure parameters

Formula	C16 H13 I4 N O
Calculated formula	C16 H13 I4 N O
SMILES	IC1c2c(C(OC=1c1ccccc1)=[NH+]C)cccc2.I[I-]I
Title of publication	Iodocyclization of o-Alkynylbenzamides Revisited: Formation of Isobenzofuran-1(3H)-imines and 1H-Isochromen-1-imines Instead of Lactams
Authors of publication	Claudine Schlemmer; Lars Andernach; Dieter Schollmeyer; Bernd F. Straub; Till Opatz
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	10118 - 10124
a	7.3227 ± 0.0008 Å
b	18.977 ± 0.002 Å
c	15.1979 ± 0.0017 Å
α	90°
β	113.484 ± 0.002°
γ	90°
Cell volume	1937 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0592
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0602
Weighted residual factors for all reflections included in the refinement	0.069
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027713.cif
178456	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/77.	4027713.cif
81799	2013-04-17	cif/ Adding structures of 4027713 via cif-deposit CGI script.	4027713.cif