Crystallography Open Database

Information card for entry 7132299

Preview

Coordinates	7132299.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H24 Cl F6 I O2
Calculated formula	C21 H24 Cl F6 I O2
SMILES	[I]1(OC(c2c1cccc2)(C(F)(F)F)C(F)(F)F)/C=C(Cl)/[C@@]1(O)[C@@H](CC[C@H](C1)C)C(C)C
Title of publication	One-pot synthesis of functionalized bis(trifluoromethylated)benziodoxoles from iodine(I) precursors.
Authors of publication	Milzarek, Tobias M.; Ramirez, Nieves P.; Liu, Xing-Yu; Waser, Jerome
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2023
Journal volume	59
Journal issue	84
Pages of publication	12637 - 12640
a	8.94012 ± 0.00013 Å
b	12.9377 ± 0.0002 Å
c	9.96505 ± 0.00014 Å
α	90°
β	93.8561 ± 0.0013°
γ	90°
Cell volume	1149.99 ± 0.03 Å³
Cell temperature	140 ± 0.1 K
Ambient diffraction temperature	140 ± 0.1 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0306
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0793
Weighted residual factors for all reflections included in the refinement	0.0793
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287253 (current)	2023-11-04	cif/ Adding structures of 7132299 via cif-deposit CGI script.	7132299.cif