Crystallography Open Database

Information card for entry 4135324

Preview

Coordinates	4135324.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H77 Cl N8 O6
Calculated formula	C52 H77 Cl N8 O6
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	16.2461 ± 0.0002 Å
b	16.402 ± 0.0002 Å
c	19.8014 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	5276.45 ± 0.11 Å³
Cell temperature	170 ± 0.1 K
Ambient diffraction temperature	170 ± 0.1 K
Number of distinct elements	5
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	0.0564
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.1305
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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