Crystallography Open Database

Information card for entry 4119059

4119058 << 4119059 >> 4119060

Preview

Coordinates	4119059.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H26 N
Calculated formula	C27 H25 N
SMILES	N(C/C=C/c1ccc2ccccc2c1)(Cc1ccccc1)Cc1ccccc1
Title of publication	Palladium-Catalyzed Vinylation of Aminals with Simple Alkenes: A New Strategy To Construct Allylamines
Authors of publication	Yinjun Xie; Jianhua Hu; Yanyu Wang; Chungu Xia; Hanmin Huang
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	20613 - 20616
a	6.1308 ± 0.0005 Å
b	33.463 ± 0.004 Å
c	10.2958 ± 0.0007 Å
α	90°
β	90.668 ± 0.007°
γ	90°
Cell volume	2112.1 ± 0.3 Å³
Cell temperature	294.32 ± 0.1 K
Ambient diffraction temperature	294.32 ± 0.1 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1782
Residual factor for significantly intense reflections	0.0971
Weighted residual factors for significantly intense reflections	0.2751
Weighted residual factors for all reflections included in the refinement	0.3725
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
190287 (current)	2017-01-09	cif/4: Fixing Z values and formulae	4119059.cif
178961	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 4/11/90.	4119059.cif
76633	2013-03-20	cif/ Adding structures of 4119059 via cif-deposit CGI script.	4119059.cif