Crystallography Open Database

Information card for entry 1558554

Preview

Coordinates	1558554.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17 N O4
Calculated formula	C20 H17 N O4
SMILES	O=C1c2n(c3ccc(O)c(c3c2CCC1)C(=O)OC)c1ccccc1
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	12.273 ± 0.0001 Å
b	13.8593 ± 0.0001 Å
c	19.0331 ± 0.0002 Å
α	90°
β	103.984 ± 0.001°
γ	90°
Cell volume	3141.49 ± 0.05 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	1558554.cif