Crystallography Open Database

Information card for entry 1505890

Preview

Coordinates	1505890.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tisphosphoramide 1d
Formula	C51 H54 N3 O4 P
Calculated formula	C51 H54 N3 O4 P
SMILES	P(=O)(N1[C@@H](C(O)(c2ccccc2)c2ccccc2)CCC1)(N1[C@@H](C(O)(c2ccccc2)c2ccccc2)CCC1)N1[C@@H](C(O)(c2ccccc2)c2ccccc2)CCC1
Title of publication	Structurally well-defined, recoverable C3-symmetric tris(beta-hydroxy phosphoramide)-catalyzed enantioselective borane reduction of ketones.
Authors of publication	Du, Da-Ming; Fang, Tao; Xu, Jiaxi; Zhang, Shi-Wei
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	7
Pages of publication	1327 - 1330
a	16.645 ± 0.002 Å
b	16.645 ± 0.002 Å
c	9.0395 ± 0.0018 Å
α	90°
β	90°
γ	120°
Cell volume	2168.9 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.045
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.062
Weighted residual factors for all reflections included in the refinement	0.0645
Goodness-of-fit parameter for all reflections included in the refinement	0.798
Diffraction radiation probe	x-ray
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505890.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505890.cif
47826	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505890 via cif-deposit CGI script.	1505890.cif