Crystallography Open Database

Information card for entry 1543742

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Structure parameters

Formula	C12 H16 N2 O4 S
Calculated formula	C12 H16 N2 O4 S
SMILES	c1ccccc1CN1S(=O)(=O)N[C@@H](C1)C(=O)OCC
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	5.7221 ± 0.0001 Å
b	9.3754 ± 0.0002 Å
c	24.6691 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1323.42 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0272
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0653
Weighted residual factors for all reflections included in the refinement	0.0659
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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.	1543742.cif
184712	2016-07-29	cif/ Adding structures of 1543742, 1543743, 1543744, 1543745 via cif-deposit CGI script.	1543742.cif