Crystallography Open Database

Information card for entry 7213199

Preview

Coordinates	7213199.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H19 F N O2 P
Calculated formula	C17 H19 F N O2 P
SMILES	[P@]1(=O)(O[C@@H]([C@@H](N1C)C)c1ccccc1)[C@@H](F)c1ccccc1
Title of publication	Preparation of chiral α-monofluoroalkylphosphonic acids and their evaluation as inhibitors of protein tyrosine phosphatase 1B
Authors of publication	Kotoris, Christopher C.; Wen, Wendy; Lough, Alan; Taylor, Scott D.
Journal of publication	Journal of the Chemical Society, Perkin Transactions 1
Year of publication	2000
Journal issue	8
Pages of publication	1271
a	9.9593 ± 0.0007 Å
b	6.5312 ± 0.0003 Å
c	12.2863 ± 0.0009 Å
α	90°
β	92.346 ± 0.003°
γ	90°
Cell volume	798.51 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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 all reflections	0.0416
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
180462 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/31.	7213199.cif
95874	2014-01-28	cif/ Adding structures of 7213194, 7213195, 7213196, 7213197, 7213198, 7213199 via cif-deposit CGI script.	7213199.cif