Crystallography Open Database

Information card for entry 4027710

Preview

Coordinates	4027710.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C105 H114 I2 N4 O32
Calculated formula	C105 H114 I2 N4 O32
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	19.5005 ± 0.0009 Å
b	21.6527 ± 0.001 Å
c	24.7377 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	10445.2 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1005
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.085
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	0.861
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
178456 (current)	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.	4027710.cif
81796	2013-04-17	cif/ Adding structures of 4027710 via cif-deposit CGI script.	4027710.cif