Crystallography Open Database

Information card for entry 1556405

Preview

Coordinates	1556405.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 I N3
Calculated formula	C21 H16 I N3
SMILES	Ic1cc(ccc1)c1nc(n(n1)Cc1ccccc1)c1ccccc1
Title of publication	Copper-mediated efficient three-component synthesis of 1,2,4-triazoles from amines and nitriles
Authors of publication	Kuang, Jinqiang; Chen, Bo; Ma, Shengming
Journal of publication	Org. Chem. Front.
Year of publication	2014
Journal volume	1
Journal issue	2
Pages of publication	186
a	12.2051 ± 0.0011 Å
b	18.0249 ± 0.0018 Å
c	8.7754 ± 0.0008 Å
α	90°
β	110.387 ± 0.002°
γ	90°
Cell volume	1809.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0543
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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