Crystallography Open Database

Information card for entry 1519211

1519210 << 1519211 >> 1519212

Preview

Coordinates	1519211.cif

Structure parameters

Formula	C16 H19 F3 O3
Calculated formula	C16 H19 F3 O3
SMILES	FC(F)(F)[C@](O)(Cc1ccccc1)C1=CO[C@@H](OCC)CC1.FC(F)(F)[C@@](O)(Cc1ccccc1)C1=CO[C@H](OCC)CC1
Title of publication	(2SR,2'RS)-1,1,1-Trifluoro-2-(2-ethoxy-3,4-dihydro-2H-pyran-5-yl)-3-phenyl-2- propanol
Authors of publication	Metwally, R. N.; Salem, E. E. -D. M.; El-Sagheer, A. H.; Mellor, J. M.; Coles, Simon J.
Journal of publication	Crystal Structure Report Archive
Year of publication	1999
Pages of publication	76
a	8.248 ± 0.0007 Å
b	10.7247 ± 0.0009 Å
c	19.0148 ± 0.0018 Å
α	80.429 ± 0.005°
β	88.947 ± 0.005°
γ	71.679 ± 0.005°
Cell volume	1573.5 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1592
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.1165
Goodness-of-fit parameter for all reflections included in the refinement	0.927
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.	1519211.cif
135528	2015-05-05	cif/ Adding structures of 1519211 via cif-deposit CGI script.	1519211.cif