Crystallography Open Database

Information card for entry 1519212

1519211 << 1519212 >> 1519213

Preview

Coordinates	1519212.cif

Structure parameters

Formula	C19 H18 F6 O4
Calculated formula	C19 H18 F6 O4
SMILES	FC(F)(F)C1=C2[C@@H](OCC2)[C@]2([C@@](O1)(O)C(F)(F)F)CCO[C@H]2Cc1ccccc1.FC(F)(F)C1=C2[C@H](OCC2)[C@@]2([C@](O1)(O)C(F)(F)F)CCO[C@@H]2Cc1ccccc1
Title of publication	2-Benzyl-4',6'-bis(trifluoromethyl)-6'-hydroxy-2',3',7',7a'-tetrahydro-6'H- spiro-(furan-3,7'-(furo(3,2-c)pyran))
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	77
a	21.241 ± 0.004 Å
b	16.179 ± 0.003 Å
c	10.732 ± 0.002 Å
α	90°
β	92.64 ± 0.03°
γ	90°
Cell volume	3684.2 ± 1.2 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	0.122
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1236
Weighted residual factors for all reflections included in the refinement	0.1579
Goodness-of-fit parameter for all reflections included in the refinement	0.86
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.	1519212.cif
135529	2015-05-05	cif/ Adding structures of 1519212 via cif-deposit CGI script.	1519212.cif