Crystallography Open Database

Information card for entry 1515173

Preview

Coordinates	1515173.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H50 F O9 P
Calculated formula	C49 H46 F O9 P
SMILES	P(=O)(OCc1ccccc1)(OCc1ccccc1)[C@@H](F)[C@]1(O)O[C@@H]([C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)COCc1ccccc1
Title of publication	Synthesis and enzymatic evaluation of ketose phosphonates: the interplay between mutarotation, monofluorination and acidity
Authors of publication	Forget, Stephanie M.; Bhattasali, Debabrata; Hart, V. Catherine; Cameron, T. Stanley; Syvitski, Ray T.; Jakeman, David L.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	6
Pages of publication	1866
a	17.7436 ± 0.0014 Å
b	5.5873 ± 0.0003 Å
c	22.281 ± 0.002 Å
α	90°
β	105.469 ± 0.003°
γ	90°
Cell volume	2128.9 ± 0.3 Å³
Cell temperature	123.1 K
Ambient diffraction temperature	123.1 K
Number of distinct elements	5
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	0.0575
Weighted residual factors for all reflections included in the refinement	0.0621
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
189979 (current)	2017-01-06	cif/1/51/ (antanas@echidna.ibt.lt) Changing the values of data items related to the _atom_site_label data item (e. g. _geom_bond_atom_site_label_*) to match the _atom_site_label values in entries 1515172, 1515173.	1515173.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1515173.cif
110889	2014-04-20	cif/ Adding structures of 1515172, 1515173 via cif-deposit CGI script.	1515173.cif