Crystallography Open Database

Information card for entry 1543745

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Structure parameters

Formula	C22 H22 N2 O2 S
Calculated formula	C22 H22 N2 O2 S
SMILES	S1(=O)(=O)N([C@H]([C@@H](N1)c1ccccc1)Cc1ccccc1)Cc1ccccc1.S1(=O)(=O)N([C@@H]([C@H](N1)c1ccccc1)Cc1ccccc1)Cc1ccccc1
Title of publication	Intramolecular 1,5-C(sp3)-H Radical Amination via Co(II)-Based Metalloradical Catalysis for Five-Membered Cyclic Sulfamides
Authors of publication	Lu, Hongjian; lang, kai; Jiang, Huiling; Wojtas, Lukasz; Zhang, Peter
Journal of publication	Chem. Sci.
Year of publication	2016
a	10.1061 ± 0.0003 Å
b	18.1581 ± 0.0005 Å
c	20.5423 ± 0.0006 Å
α	90°
β	90.228 ± 0.001°
γ	90°
Cell volume	3769.64 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 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	0.0424
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.088
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543745.cif
184712	2016-07-29	cif/ Adding structures of 1543742, 1543743, 1543744, 1543745 via cif-deposit CGI script.	1543745.cif