Crystallography Open Database

Information card for entry 1506292

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Structure parameters

Formula	C17 H21 F3 O6
Calculated formula	C17 H21 F3 O6
SMILES	O=C1O[C@]2(CC[C@@]1(C2(C)C)C)C(=O)O[C@H](C(F)(F)F)[C@H]1C(=O)OCCC1
Title of publication	Highly enantioselective transfer hydrogenation of fluoroalkyl ketones.
Authors of publication	Sterk, Damjan; Stephan, Michel; Mohar, Barbara
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	26
Pages of publication	5935 - 5938
a	9.6694 ± 0.0001 Å
b	13.3238 ± 0.0002 Å
c	13.8318 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1781.99 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0571
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1132
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506292.cif
176729	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.	1506292.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506292.cif
48160	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506292 via cif-deposit CGI script.	1506292.cif