Crystallography Open Database

Information card for entry 1506080

Preview

Coordinates	1506080.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26 F N O2
Calculated formula	C28 H26 F N O2
SMILES	Fc1ccc(C2N(C=C(C=C2C(=O)OCC)C)C(c2ccccc2)c2ccccc2)cc1
Title of publication	Synthesis of 1,2-dihydropyridines using vinyloxiranes as masked dienolates in imino-aldol reactions.
Authors of publication	Brunner, Bernhard; Stogaitis, Nicole; Lautens, Mark
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	16
Pages of publication	3473 - 3476
a	9.1635 ± 0.0003 Å
b	18.2658 ± 0.0009 Å
c	13.7298 ± 0.0006 Å
α	90°
β	100.675 ± 0.002°
γ	90°
Cell volume	2258.3 ± 0.17 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0985
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1258
Weighted residual factors for all reflections included in the refinement	0.1523
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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.	1506080.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506080.cif
47981	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506080 via cif-deposit CGI script.	1506080.cif