Crystallography Open Database

Information card for entry 1550258

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Structure parameters

Formula	C10 H17 B F2 N2 O2
Calculated formula	C10 H17 B F2 N2 O2
SMILES	F[B](F)([C@H](C(=O)OC)CC)=C1N(C)C=CN1C
Title of publication	Reductive α-borylation of α,β-unsaturated esters using NHC-BH3 activated by I2 as a metal-free route to α-boryl esters.
Authors of publication	Radcliffe, James; Fasano, Valerio; Adams, Ralph W.; You, Peiran; Ingleson, Michael James
Journal of publication	Chemical Science
Year of publication	2019
a	6.6658 ± 0.0008 Å
b	13.0852 ± 0.001 Å
c	7.7113 ± 0.0008 Å
α	90°
β	112.529 ± 0.013°
γ	90°
Cell volume	621.28 ± 0.12 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0649
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.171
Weighted residual factors for all reflections included in the refinement	0.1715
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
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.	1550258.cif
212049	2018-11-20	cif/ Adding structures of 1550255, 1550256, 1550257, 1550258, 1550259, 1550260 via cif-deposit CGI script.	1550258.cif