Crystallography Open Database

Information card for entry 4033317

Preview

Coordinates	4033317.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 Cl I O S
Calculated formula	C16 H16 Cl I O S
SMILES	Ic1c(c2c(S(=O)C(C)(C)C)cccc2Cl)cccc1
Title of publication	Asymmetric α-Sulfonyl- and α-Phosphoryl-Oxylation of Ketones by a Chiral Hypervalent Iodine(III).
Authors of publication	Levitre, Guillaume; Dumoulin, Audrey; Retailleau, Pascal; Panossian, Armen; Leroux, Frédéric R; Masson, Géraldine
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	22
Pages of publication	11877 - 11883
a	7.6895 ± 0.0004 Å
b	12.8374 ± 0.0005 Å
c	17.1516 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1693.09 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0337
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0549
Weighted residual factors for all reflections included in the refinement	0.0571
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation probe	x-ray
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
204746 (current)	2018-01-05	cif/ Adding structures of 4033317 via cif-deposit CGI script.	4033317.cif