Crystallography Open Database

Information card for entry 1519272

1519271 << 1519272 >> 1519273

Preview

Coordinates	1519272.cif

Structure parameters

Formula	C16 H17 F3 O2
Calculated formula	C16 H17 F3 O2
SMILES	FC(F)(F)[C@@](O)(C1=COCCC1)[C@H](C=C)c1ccccc1.FC(F)(F)[C@](O)(C1=COCCC1)[C@@H](C=C)c1ccccc1
Title of publication	2-(3,4-Dihydro-2H-pyran-5-yl)-1,1,1-trifluoro-3-phenylpent-4-en-2-ol
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	2000
Pages of publication	78
a	9.2288 ± 0.0018 Å
b	20.362 ± 0.004 Å
c	7.6375 ± 0.0015 Å
α	90°
β	91 ± 0.03°
γ	90°
Cell volume	1435 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.086
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1599
Weighted residual factors for all reflections included in the refinement	0.1774
Goodness-of-fit parameter for all reflections included in the refinement	1.136
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.	1519272.cif
135614	2015-05-06	cif/ Adding structures of 1519272 via cif-deposit CGI script.	1519272.cif