Crystallography Open Database

Information card for entry 7112994

Preview

Coordinates	7112994.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H52 N5 O2 Ta
Calculated formula	C40 H52 N5 O2 Ta
SMILES	[Ta]12(OC(=[N]2c2c(c(ccc2)C)c2c(N=C(O1)c1c(cc(cc1C)C)C)cccc2C)c1c(cc(cc1C)C)C)(N(C)C)(N(C)C)N(C)C
Title of publication	Highly enantioselective hydroaminoalkylation of secondary amines catalyzed by group 5 metal amides with chiral biarylamidate ligands.
Authors of publication	Zi, Guofu; Zhang, Furen; Song, Haibin
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	34
Pages of publication	6296 - 6298
a	9.7613 ± 0.0018 Å
b	12.259 ± 0.002 Å
c	15.969 ± 0.003 Å
α	82.373 ± 0.006°
β	77.151 ± 0.005°
γ	89.891 ± 0.006°
Cell volume	1845.8 ± 0.6 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0358
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	1.212
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180243 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/29.	7112994.cif
112200	2014-04-30	cif/ Adding structures of 7112989, 7112990, 7112991, 7112992, 7112993, 7112994, 7112995 via cif-deposit CGI script.	7112994.cif