Crystallography Open Database

Information card for entry 7155916

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Structure parameters

Formula	C22 H26 N6 O4
Calculated formula	C22 H26 N6 O4
Title of publication	I2/CHP Mediated [1+1+1+1] Cyclization of Aromaticisocyanide with Amine to Construct 1,3-Diazetidine-2,4-diimine Derivatives
Authors of publication	Liu, Haifeng; Zhu, Tong-Hao; Xu, Pei; Wang, Shun-Yi; Ji, Shun-Jun
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	9.383 ± 0.0006 Å
b	11.5671 ± 0.0008 Å
c	11.822 ± 0.0008 Å
α	82.403 ± 0.005°
β	77.878 ± 0.005°
γ	69.245 ± 0.006°
Cell volume	1170.72 ± 0.14 Å³
Cell temperature	295.25 ± 0.11 K
Ambient diffraction temperature	295.25 ± 0.11 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	0.1284
Residual factor for significantly intense reflections	0.0681
Weighted residual factors for significantly intense reflections	0.1772
Weighted residual factors for all reflections included in the refinement	0.2235
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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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