Crystallography Open Database

Information card for entry 7111203

Preview

Coordinates	7111203.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H23 F2 O6 P S
Calculated formula	C17 H23 F2 O6 P S
SMILES	S(=O)(=O)([C@H]1[C@@H](CC=C[C@@H]1O)C(P(=O)(OCC)OCC)(F)F)c1ccccc1.S(=O)(=O)([C@@H]1[C@H](CC=C[C@H]1O)C(P(=O)(OCC)OCC)(F)F)c1ccccc1
Title of publication	Towards stable analogues of inositol phosphates: stereoselective syntheses of (α,α-difluoromethyl)phosphonic acid (DFMPA)-containing cyclohexanes
Authors of publication	Butt, Afshan H.; Kariuki, B. M.; Percy, Jonathan M.; Spencer, Neil S.
Journal of publication	Chemical Communications
Year of publication	2002
Journal issue	7
Pages of publication	682
a	9.9968 ± 0.0006 Å
b	16.8039 ± 0.0014 Å
c	12.5119 ± 0.0011 Å
α	90°
β	104.776 ± 0.002°
γ	90°
Cell volume	2032.3 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0715
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1498
Weighted residual factors for all reflections included in the refinement	0.1572
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180226 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/12.	7111203.cif
96349	2014-01-29	cif/ Adding structures of 7111203 via cif-deposit CGI script.	7111203.cif