Crystallography Open Database

Information card for entry 1506179

Preview

Coordinates	1506179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H31 I N P Pd
Calculated formula	C31 H31 I N P Pd
SMILES	I[Pd]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)[N]2(CC(c3c(C2)cccc3)C1)CC=C
Title of publication	New 4-spiroannulated tetrahydroisoquinolines by a one-pot sequential procedure. isolation and characterization of sigma-alkylpalladium heck intermediates.
Authors of publication	Beccalli, Egle M.; Broggini, Gianluigi; Martinelli, Michela; Masciocchi, Norberto; Sottocornola, Silvia
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	20
Pages of publication	4521 - 4524
a	9.458 ± 0.002 Å
b	11.332 ± 0.002 Å
c	13.604 ± 0.002 Å
α	76.51 ± 0.01°
β	86.68 ± 0.02°
γ	82.32 ± 0.02°
Cell volume	1404.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0245
Residual factor for significantly intense reflections	0.021
Weighted residual factors for significantly intense reflections	0.0497
Weighted residual factors for all reflections included in the refinement	0.0514
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	1506179.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506179.cif
48065	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506179 via cif-deposit CGI script.	1506179.cif