Crystallography Open Database

Information card for entry 1554413

Preview

Coordinates	1554413.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H25 N O7 S
Calculated formula	C18 H25 N O7 S
SMILES	N1(S(=O)(=O)c2ccccc2[C@]1(OOC(C)(C)C)C(=O)OCC)[C@H]1OCCC1.N1(S(=O)(=O)c2ccccc2[C@@]1(OOC(C)(C)C)C(=O)OCC)[C@@H]1OCCC1
Title of publication	Alkylation‒peroxidation of α-carbonyl imines or ketones catalyzed by a copper salt via radical-mediated Csp3‒H functionalization
Authors of publication	Lei, Meng; Li, Yanjun; Cao, Shi; Hou, Xinyi; Gong, Lei
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	21
Pages of publication	3083
a	10 ± 0.002 Å
b	14.827 ± 0.003 Å
c	13.344 ± 0.003 Å
α	90°
β	101.939 ± 0.003°
γ	90°
Cell volume	1935.7 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0888
Residual factor for significantly intense reflections	0.0813
Weighted residual factors for significantly intense reflections	0.2211
Weighted residual factors for all reflections included in the refinement	0.2292
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237213 (current)	2019-11-24	cif/ Adding structures of 1554413 via cif-deposit CGI script.	1554413.cif