Crystallography Open Database

Information card for entry 1504889

Preview

Coordinates	1504889.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H40 N O6 P S
Calculated formula	C31 H40 N O6 P S
SMILES	c1cc(ccc1C)S(=O)(=O)N[C@@H](Cc1ccccc1)[P@@](=O)(C[C@H](C(=O)OC(C)(C)C)Cc1ccccc1)OCC.c1cc(ccc1C)S(=O)(=O)N[C@H](Cc1ccccc1)[P@](=O)(C[C@@H](C(=O)OC(C)(C)C)Cc1ccccc1)OCC
Title of publication	Diastereoselective synthesis of alpha,beta'-disubstituted aminomethyl(2-carboxyethyl)phosphinates as phosphinyl dipeptide isosteres.
Authors of publication	Yamagishi, Takehiro; Ichikawa, Hiroyuki; Haruki, Terumitsu; Yokomatsu, Tsutomu
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	19
Pages of publication	4347 - 4350
a	17.2833 ± 0.0013 Å
b	10.4232 ± 0.0008 Å
c	17.5362 ± 0.0013 Å
α	90°
β	106.07 ± 0.001°
γ	90°
Cell volume	3035.7 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0868
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1216
Weighted residual factors for all reflections included in the refinement	0.1393
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	1504889.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504889.cif
42439	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504889 via cif-deposit CGI script.	1504889.cif