Crystallography Open Database

Information card for entry 4027546

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Structure parameters

Chemical name	2-iodophenylboronic acid
Formula	C6 H6 B I O2
Calculated formula	C6 H6 B I O2
SMILES	Ic1c(cccc1)B(O)O
Title of publication	Direct Amidation of Carboxylic Acids Catalyzed byortho-Iodo Arylboronic Acids: Catalyst Optimization, Scope, and Preliminary Mechanistic Study Supporting a Peculiar Halogen Acceleration Effect
Authors of publication	Nicolas Gernigon; Raed M. Al-Zoubi; Dennis G. Hall
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	8386 - 8400
a	4.9134 ± 0.0006 Å
b	7.2588 ± 0.0008 Å
c	11.1904 ± 0.0012 Å
α	93.4364 ± 0.0014°
β	92.2282 ± 0.0014°
γ	95.7291 ± 0.0014°
Cell volume	396 ± 0.08 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0263
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0662
Weighted residual factors for all reflections included in the refinement	0.0667
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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