Crystallography Open Database

Information card for entry 4120948

4120947 << 4120948 >> 4120949

Preview

Coordinates	4120948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49.5 H53 Cl N8 O P
Calculated formula	C49.5 H53 Cl N8 O P
SMILES	[Cl-].[P+]12(N[C@H]([C@@H](N3C(N(Cc4ccccc4)CC3)=N1)c1ccccc1)c1ccccc1)N=C1N([C@H]([C@@H](N2)c2ccccc2)c2ccccc2)CCN1Cc1ccccc1.OCCC.O
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	18.3361 ± 0.0004 Å
b	10.44041 ± 0.00019 Å
c	23.7115 ± 0.0005 Å
α	90°
β	95.4604 ± 0.0011°
γ	90°
Cell volume	4518.65 ± 0.16 Å³
Cell temperature	103 K
Ambient diffraction temperature	103 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for all reflections included in the refinement	0.2232
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4120948.cif
107057	2014-03-17	cif/ Adding structures of 4120948 via cif-deposit CGI script.	4120948.cif