Crystallography Open Database

Information card for entry 4135325

Preview

Coordinates	4135325.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 N4 O4
Calculated formula	C22 H28 N4 O4
Title of publication	Rational Design of 2-Substituted DMAP-<i>N</i>-oxides as Acyl Transfer Catalysts: Dynamic Kinetic Resolution of Azlactones.
Authors of publication	Xie, Ming-Sheng; Huang, Bin; Li, Ning; Tian, Yin; Wu, Xiao-Xia; Deng, Yun; Qu, Gui-Rong; Guo, Hai-Ming
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	5.49233 ± 0.00005 Å
b	12.68068 ± 0.00013 Å
c	30.6855 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2137.14 ± 0.04 Å³
Cell temperature	290.8 ± 0.8 K
Ambient diffraction temperature	290.8 ± 0.8 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0449
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.111
Weighted residual factors for all reflections included in the refinement	0.112
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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