Crystallography Open Database

Information card for entry 1549706

Preview

Coordinates	1549706.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H18 N2 O
Calculated formula	C19 H18 N2 O
SMILES	O=C(Nc1cccc2cccnc12)CCCc1ccccc1
Title of publication	Nickel(0)-catalyzed linear-selective hydroarylation of unactivated alkenes and styrenes with aryl boronic acids.
Authors of publication	Lv, Honggui; Xiao, Li-Jun; Zhao, Dongbing; Zhou, Qi-Lin
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	33
Pages of publication	6839 - 6843
a	11.268 ± 0.002 Å
b	16.335 ± 0.003 Å
c	9.5163 ± 0.0019 Å
α	90°
β	114.91 ± 0.03°
γ	90°
Cell volume	1588.6 ± 0.6 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
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	0.083
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1233
Weighted residual factors for all reflections included in the refinement	0.1393
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
228683 (current)	2019-11-17	cif/ Updating files of 1549706 Original log message: Adding full bibliography for 1549706.cif.	1549706.cif
209115	2018-07-19	cif/ Adding structures of 1549706 via cif-deposit CGI script.	1549706.cif