Crystallography Open Database

Information card for entry 1555731

Preview

Coordinates	1555731.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H21 N3 O2
Calculated formula	C16 H21 N3 O2
SMILES	O1CCN(c2c(c(N3CCOCC3)cc(c2)C)C#N)CC1
Title of publication	Palladium-Catalyzed Norbornene-Mediated Tandem Amination/Cyanation Reaction: A Method for the Synthesis of ortho-Aminated Benzonitriles.
Authors of publication	Luo, Bo; Gao, Jin-Ming; Lautens, Mark
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	17
Pages of publication	4166 - 4169
a	9.1894 ± 0.0014 Å
b	9.4311 ± 0.0015 Å
c	10.3177 ± 0.0015 Å
α	105.277 ± 0.005°
β	93.849 ± 0.005°
γ	116.71 ± 0.004°
Cell volume	752.5 ± 0.2 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.0983
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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