Crystallography Open Database

Information card for entry 1552404

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Structure parameters

Formula	C7 H4 Cl F3 I N O S
Calculated formula	C7 H4 Cl F3 I N O S
SMILES	[I]1(Cl)N=[S@@](=O)(C(F)(F)F)c2ccccc12
Title of publication	Merging hypervalent iodine and sulfoximine chemistry: a new electrophilic trifluoromethylation reagent
Authors of publication	Kalim, Jorna; Duhail, Thibaut; Le, Thanh-Nghi; Vanthuyne, Nicolas; Anselmi, Elsa; Togni, Antonio; Magnier, Emmanuel
Journal of publication	Chemical Science
Year of publication	2019
a	5.1427 ± 0.0006 Å
b	7.2141 ± 0.0009 Å
c	27.595 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1023.8 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
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	0.0328
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.069
Weighted residual factors for all reflections included in the refinement	0.0692
Goodness-of-fit parameter for all reflections included in the refinement	1.201
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552404.cif
219227	2019-10-10	cif/ Adding structures of 1552404, 1552405 via cif-deposit CGI script.	1552404.cif