Crystallography Open Database

Information card for entry 4134793

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Coordinates	4134793.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H33 N O3
Calculated formula	C21 H33 N O3
Title of publication	Stereodivergent Pd/Cu Catalysis for the Dynamic Kinetic Asymmetric Transformation of Racemic Unsymmetrical 1,3-Disubstituted Allyl Acetates.
Authors of publication	He, Rui; Huo, Xiaohong; Zhao, Ling; Wang, Feijun; Jiang, Liyin; Liao, Jian; Zhang, Wanbin
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	13.1227 ± 0.001 Å
b	6.1014 ± 0.0004 Å
c	14.7877 ± 0.0009 Å
α	90°
β	111.106 ± 0.004°
γ	90°
Cell volume	1104.58 ± 0.13 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0937
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1338
Weighted residual factors for all reflections included in the refinement	0.1633
Goodness-of-fit parameter for all reflections included in the refinement	0.99
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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