Crystallography Open Database

Information card for entry 1513919

Preview

Coordinates	1513919.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 N4 O2
Calculated formula	C15 H16 N4 O2
SMILES	O=C(c1ccncn1)Nc1ccccc1N1CCOCC1
Title of publication	Copper-catalyzed carboxamide-directed ortho amination of anilines with alkylamines at room temperature.
Authors of publication	Li, Qiong; Zhang, Shu-Yu; He, Gang; Ai, Zhaoyan; Nack, William A.; Chen, Gong
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	6
Pages of publication	1764 - 1767
a	9.522 ± 0.003 Å
b	15.626 ± 0.004 Å
c	19.401 ± 0.005 Å
α	90°
β	92.289 ± 0.005°
γ	90°
Cell volume	2884.4 ± 1.4 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	0.1518
Residual factor for significantly intense reflections	0.1077
Weighted residual factors for significantly intense reflections	0.2676
Weighted residual factors for all reflections included in the refinement	0.2909
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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