Crystallography Open Database

Information card for entry 4026986

Preview

Coordinates	4026986.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H30 Cl2 N2 O6 S
Calculated formula	C18 H30 Cl2 N2 O6 S
Title of publication	Palladium-Catalyzed Intramolecular Diamination of Acrylic Esters Using Sulfamates as Nitrogen Source
Authors of publication	Patricia Chávez; Jonathan Kirsch; Jan Streuff; Kilian Muñiz
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1922 - 1930
a	10.5604 ± 0.0008 Å
b	13.471 ± 0.001 Å
c	16.7672 ± 0.0012 Å
α	90.305 ± 0.002°
β	91.642 ± 0.002°
γ	102.887 ± 0.002°
Cell volume	2324.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0822
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.118
Weighted residual factors for all reflections included in the refinement	0.1332
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
178448 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69.	4026986.cif
81051	2013-04-13	cif/ Adding structures of 4026986 via cif-deposit CGI script.	4026986.cif