Crystallography Open Database

Information card for entry 1553883

Preview

Coordinates	1553883.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H60 N2 P Sc Si2
Calculated formula	C43 H60 N2 P Sc Si2
SMILES	[Sc]12([P](c3c([N]2=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)cccc3)(c1ccccc1)c1ccccc1)(C[Si](C)(C)C)C[Si](C)(C)C
Title of publication	Scandium-catalyzed C(sp3)‒H alkylation of N,N-dimethyl anilines with alkenes
Authors of publication	Gao, Hongjie; Su, Jianhong; Xu, Pengfei; Xu, Xin
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	1
Pages of publication	59
a	10.8597 ± 0.0007 Å
b	13.0923 ± 0.0008 Å
c	18.0508 ± 0.0012 Å
α	75.984 ± 0.002°
β	74.865 ± 0.002°
γ	66.722 ± 0.002°
Cell volume	2247.6 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.09
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1213
Weighted residual factors for all reflections included in the refinement	0.1448
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
236120 (current)	2019-11-24	cif/ Adding structures of 1553883 via cif-deposit CGI script.	1553883.cif