Crystallography Open Database

Information card for entry 4518698

Preview

Coordinates	4518698.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H25 Cl F6 N5 O0.5 S
Calculated formula	C24 H25 Cl F6 N5 O0.5 S
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	17.3627 ± 0.0004 Å
b	7.45954 ± 0.00017 Å
c	20.2256 ± 0.0005 Å
α	90°
β	92.932 ± 0.002°
γ	90°
Cell volume	2616.15 ± 0.11 Å³
Cell temperature	100 ± 0.12 K
Ambient diffraction temperature	100 ± 0.12 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1607
Weighted residual factors for all reflections included in the refinement	0.1681
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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.	4518698.cif
265106	2021-05-12	cif/ Adding structures of 4518698 via cif-deposit CGI script.	4518698.cif