Crystallography Open Database

Information card for entry 1504539

Preview

Coordinates	1504539.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55.91 H50.58 I2 N2 O2.97 P2 Pd2
Calculated formula	C53 H44.764 I2 N2 O2 P2 Pd2
Title of publication	Palladium-catalyzed domino intramolecular N-arylation/intermolecular C-C bond formation for the synthesis of functionalized benzodiazepinediones.
Authors of publication	Salcedo, Angela; Neuville, Luc; Rondot, Christophe; Retailleau, Pascal; Zhu, Jieping
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	5
Pages of publication	857 - 860
a	12.3084 ± 0.0005 Å
b	14.3555 ± 0.0005 Å
c	32.5615 ± 0.0012 Å
α	82.777 ± 0.002°
β	83.552 ± 0.002°
γ	69.233 ± 0.002°
Cell volume	5322.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0872
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1215
Weighted residual factors for all reflections included in the refinement	0.1362
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation probe	x-ray
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
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.	1504539.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504539.cif
42153	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504539 via cif-deposit CGI script.	1504539.cif