Crystallography Open Database

Information card for entry 7114711

Preview

Coordinates	7114711.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 F N O
Calculated formula	C16 H22 F N O
SMILES	F[C@H](C[C@@H](C#N)c1ccc(O)cc1)CCCCCC
Title of publication	A novel intramolecular through-space interaction between F and CN: a strategy for the conformational control of an acyclic systemElectronic supplementary information (ESI) available: experimental procedure for the syntheses of syn- and anti-1 and 2, spectroscopic data for all compounds, a procedure for the stereoselective protonation of 2, full crystallographic data of syn- and anti-1 and anti-2. See http://www.rsc.org/suppdata/cc/b1/b107213g/
Authors of publication	Nishide, Kiyoharu; Hagimoto, Yuri; Hasegawa, Hiroaki; Shiro, Motoo; Node, Manabu
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	22
Pages of publication	2394
a	7.855 ± 0.002 Å
b	5.462 ± 0.002 Å
c	17.607 ± 0.001 Å
α	90°
β	100.9 ± 0.01°
γ	90°
Cell volume	741.8 ± 0.3 Å³
Cell temperature	296.2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for all reflections included in the refinement	0.0839
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7114711.cif
118298	2014-06-29	cif/ Adding structures of 7114710, 7114711, 7114712 via cif-deposit CGI script.	7114711.cif