Crystallography Open Database

Information card for entry 4034108

Preview

Coordinates	4034108.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H21 I O6
Calculated formula	C16 H21 I O6
SMILES	[I](OC(=O)C)(OC(=O)C)c1ccc(c2c1[C@@H](CCC2)OC)OC
Title of publication	Structurally Defined α-Tetralol-Based Chiral Hypervalent Iodine Reagents.
Authors of publication	Hokamp, Tobias; Wirth, Thomas
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	13
Pages of publication	8674 - 8682
a	8.2418 ± 0.0005 Å
b	11.7243 ± 0.0006 Å
c	8.9435 ± 0.0006 Å
α	90°
β	93.134 ± 0.007°
γ	90°
Cell volume	862.91 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0614
Weighted residual factors for all reflections included in the refinement	0.0703
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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