Crystallography Open Database

Information card for entry 1519289

1519288 << 1519289 >> 1519290

Preview

Coordinates	1519289.cif

Structure parameters

Formula	C15 H17 F3 O3
Calculated formula	C15 H17 F3 O3
SMILES	FC(F)(F)C(=O)[C@@H]1CCCO[C@@H]1Cc1ccc(OC)cc1.FC(F)(F)C(=O)[C@H]1CCCO[C@H]1Cc1ccc(OC)cc1
Title of publication	cis-2,2,2,-Trifluoro-1-(2-(p-methoxybenzyl)-tetrahydro-2H-pyran-3-yl)-1- ethanone
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	79
a	20.426 ± 0.004 Å
b	5.5841 ± 0.0011 Å
c	25.536 ± 0.005 Å
α	90°
β	93.05 ± 0.03°
γ	90°
Cell volume	2908.5 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1169
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1236
Weighted residual factors for all reflections included in the refinement	0.1587
Goodness-of-fit parameter for all reflections included in the refinement	0.895
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.	1519289.cif
135639	2015-05-06	cif/ Adding structures of 1519289 via cif-deposit CGI script.	1519289.cif