Crystallography Open Database

Information card for entry 4109062

Preview

Coordinates	4109062.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H39 N3 O2 Ti
Calculated formula	C29 H39 N3 O2 Ti
SMILES	[Ti]123456(OC(=[N]1c1ccccc1)C)(OC(=[N]2c1ccccc1)C)(NC(C)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C
Title of publication	TiIV-Mediated Reactions between Primary Amines and Secondary Carboxamides: Amidine Formation Versus Transamidation
Authors of publication	Denis A. Kissounko; Justin M. Hoerter; Ilia A. Guzei; Qiang Cui; Samuel H. Gellman; Shannon S. Stahl
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	1776 - 1783
a	9.7866 ± 0.0012 Å
b	9.9982 ± 0.0012 Å
c	15.081 ± 0.0018 Å
α	78.616 ± 0.002°
β	79.77 ± 0.002°
γ	71.566 ± 0.002°
Cell volume	1361.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.046
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
178836 (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 4/10/90.	4109062.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109062.cif
57814	2012-05-22	cif/ Adding structures of 4109062 via cif-deposit CGI script.	4109062.cif