Crystallography Open Database

Information card for entry 1565996

Preview

Coordinates	1565996.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H26 B F O4 S
Calculated formula	C17 H26 B F O4 S
SMILES	B1([C@@H]2C([C@@H]3C=C(CC=C3S(=O)(=O)C2)F)(C)C)OC(C)(C)C(C)(C)O1.B1([C@H]2C([C@H]3C=C(CC=C3S(=O)(=O)C2)F)(C)C)OC(C)(C)C(C)(C)O1
Title of publication	Radical Boron Walking of Allylboronic Esters
Authors of publication	Tao, Xiangzhang; Ni, Shengyang; Kong, Lingyu; Wang, Yi; Pan, Yi
Journal of publication	Chemical Science
Year of publication	2022
a	11.1868 ± 0.001 Å
b	10.5562 ± 0.0009 Å
c	15.7691 ± 0.0015 Å
α	90°
β	106.7 ± 0.003°
γ	90°
Cell volume	1783.6 ± 0.3 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	6
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	0.0763
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.169
Weighted residual factors for all reflections included in the refinement	0.186
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
272087 (current)	2022-01-18	cif/ Adding structures of 1565996 via cif-deposit CGI script.	1565996.cif