Crystallography Open Database

Information card for entry 4119199

4119198 << 4119199 >> 4119200

Preview

Coordinates	4119199.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H35 N O2
Calculated formula	C25 H35 N O2
SMILES	O=n1c(cccc1[C@@H]1C[C@H]2[C@](CC1)([C@@H]1[C@H]([C@H]3[C@@](CC1)(C)C(=O)CC3)CC2)C)C
Title of publication	Palladium-Catalyzed C-H Activation/Cross-Coupling of Pyridine N-Oxides with Nonactivated Secondary Alkyl Bromides
Authors of publication	Bin Xiao; Zhao-Jing Liu; Lei Liu; Yao Fu
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	616 - 619
a	17.0864 ± 0.0002 Å
b	10.1163 ± 0.0001 Å
c	20.225 ± 0.0003 Å
α	90°
β	108.796 ± 0.001°
γ	90°
Cell volume	3309.48 ± 0.07 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1205
Weighted residual factors for all reflections included in the refinement	0.1392
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178962 (current)	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 4/11/91.	4119199.cif
103269	2014-02-27	cif/ Adding structures of 4119199 via cif-deposit CGI script.	4119199.cif