Crystallography Open Database

Information card for entry 1511922

1511921 << 1511922 >> 1511923

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Coordinates	1511922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 F3 N2 O4 S
Calculated formula	C19 H19 F3 N2 O4 S
SMILES	O=C1N(Cc2ccccc2)[C@]2([C@@H]([C@@]31C=CN(C=C3)S(=O)(=O)C(F)(F)F)CCC2)O
Title of publication	Spirocyclic dihydropyridines by electrophile-induced dearomatizing cyclization of N-alkenyl pyridinecarboxamides.
Authors of publication	Senczyszyn, Jemma; Brice, Heloise; Clayden, Jonathan
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	8
Pages of publication	1922 - 1925
a	23.483 ± 0.0008 Å
b	6.302 ± 0.0002 Å
c	13.176 ± 0.0006 Å
α	90°
β	105.776 ± 0.0014°
γ	90°
Cell volume	1876.47 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0836
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1551
Weighted residual factors for all reflections included in the refinement	0.1844
Goodness-of-fit parameter for all reflections included in the refinement	1.127
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1511922.cif
85811	2013-05-07	cif/ Adding structures of 1511922 via cif-deposit CGI script.	1511922.cif