Crystallography Open Database

Information card for entry 4034682

Preview

Coordinates	4034682.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 N O7
Calculated formula	C15 H13 N O7
SMILES	O=C1c2ccccc2[C@@H]2[C@]1(ON(=O)=C2C(=O)OC)C(=O)OCC.O=C1c2ccccc2[C@H]2[C@@]1(ON(=O)=C2C(=O)OC)C(=O)OCC
Title of publication	Redetermination of the Structure of a Water-Soluble Hypervalent Iodine(V) Reagent AIBX and Its Synthetic Utility in the Oxidation of Alcohols and Synthesis of Isoxazoline <i>N</i>-Oxides.
Authors of publication	Shen, Hui-Jie; Duan, Ya-Nan; Zheng, Ke; Zhang, Chi
Journal of publication	The Journal of organic chemistry
Year of publication	2019
a	9.6177 ± 0.0019 Å
b	11.43 ± 0.002 Å
c	13.27 ± 0.003 Å
α	90°
β	90.27 ± 0.03°
γ	90°
Cell volume	1458.8 ± 0.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0668
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0936
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	0.93
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
223380 (current)	2019-11-06	cif/ Adding structures of 4034682 via cif-deposit CGI script.	4034682.cif