Crystallography Open Database

Information card for entry 1558552

Preview

Coordinates	1558552.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 N O5
Calculated formula	C20 H19 N O5
SMILES	O1c2ccc(O)c(c2[C@H]2CCCC(=O)[C@@]12Nc1ccccc1)C(=O)OC
Title of publication	Formal Oxo- and Aza-[3+2] Reactions of α-Enaminones and Quinones: A Double Divergent Process and the Roles of Chiral Phosphoric Acid and Molecular Sieves
Authors of publication	Luo, Weiwei; Sun, Zhicheng; Fernando, E. H. Nisala; Nesterov, Vladimir; Cundari, Thomas R.; Wang, Hong
Journal of publication	Chemical Science
Year of publication	2020
a	8.9401 ± 0.0001 Å
b	10.3433 ± 0.0001 Å
c	9.3915 ± 0.0001 Å
α	90°
β	103.451 ± 0.001°
γ	90°
Cell volume	844.611 ± 0.016 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0257
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0666
Weighted residual factors for all reflections included in the refinement	0.0666
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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

Version history

Revision	Date	Message	Files
254162 (current)	2020-07-10	cif/ Adding structures of 1558552, 1558553, 1558554 via cif-deposit CGI script.	1558552.cif