Crystallography Open Database

Information card for entry 4135323

Preview

Coordinates	4135323.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 N O3
Calculated formula	C17 H15 N O3
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	11.738 ± 0.0003 Å
b	4.4064 ± 0.0001 Å
c	27.5661 ± 0.0008 Å
α	90°
β	94.026 ± 0.003°
γ	90°
Cell volume	1422.26 ± 0.06 Å³
Cell temperature	295.4 ± 0.4 K
Ambient diffraction temperature	295.4 ± 0.4 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0734
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1856
Weighted residual factors for all reflections included in the refinement	0.1907
Goodness-of-fit parameter for all reflections included in the refinement	1.256
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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