Crystallography Open Database

Information card for entry 4120950

4120949 << 4120950 >> 4120951

Preview

Coordinates	4120950.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H48 Br N8 P
Calculated formula	C43 H48 Br N8 P
SMILES	[Br-].[P+]12(N[C@@H](c3ccccc3)[C@@H](N3C(=N1)N(CC3)C)c1ccccc1)N[C@H]([C@@H](N1C(=N2)N(CC1)C)c1ccccc1)c1ccccc1.c1c(C)cccc1
Title of publication	Development of a Chiral Bis(guanidino)iminophosphorane as an Uncharged Organosuperbase for the Enantioselective Amination of Ketones
Authors of publication	Tadahiro Takeda; Masahiro Terada
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	15306 - 15309
a	9.81931 ± 0.00018 Å
b	10.04597 ± 0.00018 Å
c	39.4865 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3895.13 ± 0.12 Å³
Cell temperature	103 K
Ambient diffraction temperature	103 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 significantly intense reflections	0.0342
Weighted residual factors for all reflections included in the refinement	0.0903
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178986 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/09.	4120950.cif
107059	2014-03-17	cif/ Adding structures of 4120950 via cif-deposit CGI script.	4120950.cif