Crystallography Open Database

Information card for entry 4518697

Preview

Coordinates	4518697.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 F3 N3 O4
Calculated formula	C20 H22 F3 N3 O4
Title of publication	A Bifunctional N-Heterocyclic Carbene as a Noncovalent Organocatalyst for Enantioselective Aza-Michael Addition Reactions
Authors of publication	Guo, Fangfang; Chen, Jiean; Huang, Yong
Journal of publication	ACS Catalysis
Year of publication	2021
Journal volume	11
Journal issue	10
Pages of publication	6316 - 6324
a	9.14307 ± 0.00019 Å
b	11.5592 ± 0.0003 Å
c	19.6135 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2072.88 ± 0.08 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 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	0.0312
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.071
Weighted residual factors for all reflections included in the refinement	0.0723
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
265747 (current)	2021-06-04	cif/ Updating files of 4518697, 4518698 Original log message: Adding full bibliography for 4518697--4518698.cif.	4518697.cif
265105	2021-05-12	cif/ Adding structures of 4518697 via cif-deposit CGI script.	4518697.cif