Crystallography Open Database

Information card for entry 1504769

Preview

Coordinates	1504769.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 F3 N2 O4 S
Calculated formula	C15 H13 F3 N2 O4 S
SMILES	S(=O)(=O)(N1C=CC2(C(=O)N(c3cc(OC)ccc23)C)C=C1)C(F)(F)F
Title of publication	Electrophile-induced dearomatizing spirocyclization of N-arylisonicotinamides: a route to spirocyclic piperidines.
Authors of publication	Arnott, Gareth; Brice, Heloise; Clayden, Jonathan; Blaney, Emma
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	14
Pages of publication	3089 - 3092
a	6.1899 ± 0.0006 Å
b	23.581 ± 0.002 Å
c	10.79 ± 0.001 Å
α	90°
β	93.418 ± 0.002°
γ	90°
Cell volume	1572.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0379
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.0905
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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.	1504769.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504769.cif
42350	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504769 via cif-deposit CGI script.	1504769.cif