Crystallography Open Database

Information card for entry 4112099

4112098 << 4112099 >> 4112100

Preview

Coordinates	4112099.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H18 N2 O2
Calculated formula	C19 H18 N2 O2
SMILES	O1[C@@]2(N([C@@H]3N(C(=O)[C@H]2CC3)c2ccccc2)c2c1cccc2)C.O1[C@]2(N([C@H]3N(C(=O)[C@@H]2CC3)c2ccccc2)c2c1cccc2)C
Title of publication	Multicomponent Domino Reaction from β-Ketoamides: Highly Efficient Access to Original Polyfunctionalized 2,6-Diazabicyclo[2.2.2]octane Cores
Authors of publication	Frédéric Liéby-Muller; Thierry Constantieux; Jean Rodriguez
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	17176 - 17177
a	27.231 ± 0.0002 Å
b	6.827 ± 0.0003 Å
c	16.97 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3154.83 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0599
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1398
Weighted residual factors for all reflections included in the refinement	0.1539
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
178891 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/20.	4112099.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112099.cif
107507	2014-03-19	cif/4 Fixing wrong Z values and formulae	4112099.cif
63719	2012-08-06	cif/ Adding structures of 4112099 via cif-deposit CGI script.	4112099.cif