Crystallography Open Database

Information card for entry 4120949

4120948 << 4120949 >> 4120950

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Structure parameters

Formula	C52 H56 Cl N8 O P
Calculated formula	C52 H56 Cl N8 O P
SMILES	[Cl-].[P+]12(N=C3N(CCN3[C@H]([C@@H](N1)c1ccccc1)c1ccccc1)Cc1ccccc1)N=C1N(CCN1[C@@H](c1ccccc1)[C@@H](N2)c1ccccc1)Cc1ccccc1.O1CCCC1
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	14.52 ± 0.02 Å
b	22.794 ± 0.003 Å
c	14.8 ± 0.06 Å
α	90°
β	113.303 ± 0.003°
γ	90°
Cell volume	4499 ± 19 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	0.0583
Weighted residual factors for all reflections included in the refinement	0.173
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4120949.cif
178986	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.	4120949.cif
107058	2014-03-17	cif/ Adding structures of 4120949 via cif-deposit CGI script.	4120949.cif