Crystallography Open Database

Information card for entry 7153744

Preview

Coordinates	7153744.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 Cl N3
Calculated formula	C17 H14 Cl N3
SMILES	Clc1ccc(/C=C/Cn2cc(nn2)c2ccccc2)cc1
Title of publication	Palladium-catalyzed regioselective azidation of allylic C-H bonds under atmospheric pressure of dioxygen.
Authors of publication	Chen, Huoji; Yang, Wanfei; Wu, Wanqing; Jiang, Huanfeng
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	21
Pages of publication	3340 - 3343
a	9.448 ± 0.0019 Å
b	13.551 ± 0.003 Å
c	34.449 ± 0.007 Å
α	84.72 ± 0.03°
β	86.19 ± 0.03°
γ	87.63 ± 0.03°
Cell volume	4379.3 ± 1.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.129
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1421
Weighted residual factors for all reflections included in the refinement	0.1508
Goodness-of-fit parameter for all reflections included in the refinement	0.842
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7153744.html