Crystallography Open Database

Information card for entry 4515018

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Structure parameters

Formula	C17 H20 N2 O4
Calculated formula	C17 H20 N2 O4
Title of publication	Direct Amination of Arenes with Azodicarboxylates Catalyzed by Bisulfate Salt/HFIP Association.
Authors of publication	Tang, Ren-Jin; Retailleau, Pascal; Milcent, Thierry; Crousse, Benoit
Journal of publication	ACS omega
Year of publication	2019
Journal volume	4
Journal issue	5
Pages of publication	8960 - 8966
a	20.5213 ± 0.0011 Å
b	10.0563 ± 0.0005 Å
c	16.5578 ± 0.0009 Å
α	90°
β	102.033 ± 0.005°
γ	90°
Cell volume	3341.9 ± 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	0.0943
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1436
Weighted residual factors for all reflections included in the refinement	0.1593
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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