Crystallography Open Database

Information card for entry 4026262

Preview

Coordinates	4026262.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H16 B N O4
Calculated formula	C8 H16 B N O4
SMILES	[B]12(CCC(=O)OC)[NH](CCO1)CCO2
Title of publication	A Method for the Deprotection of Alkylpinacolyl Boronate Esters
Authors of publication	Jing Sun; Michael T. Perfetti; Webster L. Santos
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	3571 - 3575
a	22.3967 ± 0.0009 Å
b	4.798 ± 0.0002 Å
c	9.4977 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1020.62 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0481
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.0792
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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