Crystallography Open Database

Information card for entry 4117570

Preview

Coordinates	4117570.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 N2
Calculated formula	C28 H28 N2
SMILES	C1C(C[C@@]23CCCC[C@@H]2N=C(c2ccccc2)N13)(c1ccccc1)c1ccccc1.C1C(C[C@]23CCCC[C@H]2N=C(c2ccccc2)N13)(c1ccccc1)c1ccccc1
Title of publication	Copper-Catalyzed Aerobic [3+2]-Annulation of N-Alkenyl Amidines
Authors of publication	Yi-Feng Wang; Xu Zhu; Shunsuke Chiba
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	3679 - 3682
a	18.3248 ± 0.0009 Å
b	15.0664 ± 0.0008 Å
c	16.5116 ± 0.0008 Å
α	90°
β	112.927 ± 0.003°
γ	90°
Cell volume	4198.5 ± 0.4 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1113
Residual factor for significantly intense reflections	0.0755
Weighted residual factors for significantly intense reflections	0.1884
Weighted residual factors for all reflections included in the refinement	0.2267
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178946 (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 4/11/75.	4117570.cif
74689	2013-03-02	cif/ Adding structures of 4117570 via cif-deposit CGI script.	4117570.cif