Crystallography Open Database

Information card for entry 1547805

Preview

Coordinates	1547805.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19.5 N3 O0.5
Calculated formula	C21 H19.5 N3 O0.5
SMILES	O.n1cccnc1NCC(C#Cc1ccccc1)Cc1ccccc1
Title of publication	Nickel-catalyzed difunctionalization of allyl moieties using organoboronic acids and halides with divergent regioselectivities.
Authors of publication	Li, Wanfang; Boon, Jie Kang; Zhao, Yu
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	3
Pages of publication	600 - 607
a	35.5176 ± 0.0009 Å
b	4.6594 ± 0.0001 Å
c	23.3989 ± 0.0006 Å
α	90°
β	116.089 ± 0.001°
γ	90°
Cell volume	3477.76 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0583
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1159
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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