Crystallography Open Database

Information card for entry 7213194

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Structure parameters

Formula	C21 H21 F N O2 P
Calculated formula	C21 H21 F N O2 P
SMILES	[P@]1(=O)(O[C@@H]([C@@H](N1C)C)c1ccccc1)[C@H](F)c1cc2ccccc2cc1
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	5.7212 ± 0.0004 Å
b	11.5757 ± 0.0016 Å
c	28.177 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1866.1 ± 0.4 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0887
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1171
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7213194.cif
180462	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.	7213194.cif
95874	2014-01-28	cif/ Adding structures of 7213194, 7213195, 7213196, 7213197, 7213198, 7213199 via cif-deposit CGI script.	7213194.cif