Crystallography Open Database

Information card for entry 1502980

Preview

Coordinates	1502980.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(2-trans-Cyanoethenyl)-5'-fluoro-spiro[2-H-azirine-2,2'- tricyclo[3.3.1.1^3',7'^]decane
Formula	C14 H15 F N2
Calculated formula	C14 H15 F N2
SMILES	FC12C[C@H]3C4([C@H](CC(C3)C2)C1)C(/C=C/C#N)=N4.FC12C[C@@H]3C4([C@@H](CC(C3)C2)C1)C(/C=C/C#N)=N4
Title of publication	2H-Azirines from a concerted addition of alkylcarbenes to nitrile groups.
Authors of publication	Knoll, Wolfgang; Mieusset, Jean-Luc; Arion, Vladimir B.; Brecker, Lothar; Brinker, Udo H.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	10
Pages of publication	2366 - 2369
a	6.4202 ± 0.0003 Å
b	27.8217 ± 0.0011 Å
c	6.469 ± 0.0002 Å
α	90°
β	97.081 ± 0.002°
γ	90°
Cell volume	1146.69 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	1.142
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.	1502980.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502980.cif
36917	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502979, 1502980 via cif-deposit CGI script.	1502980.cif