Crystallography Open Database

Information card for entry 1569453

Preview

Coordinates	1569453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 N2 O4 S
Calculated formula	C28 H24 N2 O4 S
SMILES	S1(=O)(=O)N(C(=Cc2cc(C)ccc12)CC(=O)OCc1ccccc1)c1c2ncccc2ccc1C
Title of publication	Cobalt-catalyzed enantioselective C-H/N-H annulation of aryl sulfonamides with allenes or alkynes: facile access to C-N axially chiral sultams.
Authors of publication	Si, Xiao-Ju; Zhao, Xiaofang; Wang, Jianli; Wang, Xinhai; Zhang, Yuanshuo; Yang, Dandan; Song, Mao-Ping; Niu, Jun-Long
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	26
Pages of publication	7291 - 7303
a	8.702 ± 0.0003 Å
b	10.7451 ± 0.0004 Å
c	25.902 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2421.94 ± 0.15 Å³
Cell temperature	199.99 ± 0.1 K
Ambient diffraction temperature	199.99 ± 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	0.084
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1715
Weighted residual factors for all reflections included in the refinement	0.1748
Goodness-of-fit parameter for all reflections included in the refinement	1.159
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
286054 (current)	2023-09-05	cif/ Updating files of 1569453, 1569454 Original log message: Adding full bibliography for 1569453--1569454.cif.	1569453.cif
284999	2023-07-06	cif/ Adding structures of 1569453, 1569454 via cif-deposit CGI script.	1569453.cif