Crystallography Open Database

Information card for entry 1573759

Preview

Coordinates	1573759.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 N2 O3 S
Calculated formula	C21 H22 N2 O3 S
SMILES	S(=O)(=O)(c1ccc(cc1)C)C(c1ccccc1)CC(=O)n1nc(cc1C)C
Title of publication	Catalytic enantioselective synthesis of α-C chiral sulfones enabled by merging photoactive electron donor-acceptor complexes with nickel catalysis.
Authors of publication	Lai, Ze-Min; Xie, Ying; Huang, Le-Le; Guo, Jing; Lu, Gui
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	10
Pages of publication	4352 - 4359
a	9.0752 ± 0.0001 Å
b	20.3258 ± 0.0002 Å
c	11.2289 ± 0.0001 Å
α	90°
β	111.107 ± 0.001°
γ	90°
Cell volume	1932.33 ± 0.04 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
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	0.0328
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0851
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
298791 (current)	2025-04-05	cif/ Updating files of 1573759 Original log message: Adding full bibliography for 1573759.cif.	1573759.cif
297439	2025-01-24	cif/ Adding structures of 1573759 via cif-deposit CGI script.	1573759.cif