Crystallography Open Database

Information card for entry 1503847

Preview

Coordinates	1503847.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 F6 N O
Calculated formula	C13 H13 F6 N O
SMILES	FC(F)(F)C(C)(C(F)(F)F)C(=O)N[C@H](C)c1ccccc1
Title of publication	New sterically driven mode for generation of helical chirality.
Authors of publication	Ueki, Hisanori; Soloshonok, Vadim A.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	8
Pages of publication	1797 - 1800
a	11.865 ± 0.002 Å
b	11.865 ± 0.002 Å
c	19.328 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2721 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0297
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0727
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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.	1503847.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503847.cif
39136	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503847 via cif-deposit CGI script.	1503847.cif