Crystallography Open Database

Information card for entry 4026908

Preview

Coordinates	4026908.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H63 Cl2 F3 N3 O4 P Pd S
Calculated formula	C47 H63 Cl2 F3 N3 O4 P Pd S
Title of publication	Rational and Predictable Chemoselective Synthesis of Oligoamines via Buchwald-Hartwig Amination of (Hetero)Aryl Chlorides Employing Mor-DalPhos
Authors of publication	Bennett J. Tardiff; Robert McDonald; Michael J. Ferguson; Mark Stradiotto
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1056 - 1071
a	10.6924 ± 0.0007 Å
b	12.4945 ± 0.0008 Å
c	18.4352 ± 0.0012 Å
α	102.594 ± 0.0007°
β	96.5551 ± 0.0008°
γ	96.1075 ± 0.0007°
Cell volume	2365.9 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0327
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0843
Weighted residual factors for all reflections included in the refinement	0.0888
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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.	4026908.cif
80966	2013-04-11	cif/ Adding structures of 4026908 via cif-deposit CGI script.	4026908.cif