Crystallography Open Database

Information card for entry 1542611

Preview

Coordinates	1542611.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H4 Br I O2
Calculated formula	C10 H4 Br I O2
SMILES	Ic1c2C(=O)C=C(Br)C(=O)c2ccc1
Title of publication	Overcoming naphthoquinone deactivation: rhodium-catalyzed C-5 selective C‒H iodination as a gateway to functionalized derivatives
Authors of publication	Jardim, Guilherme A. M.; da Silva Júnior, Eufrânio N.; Bower, John F.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	6
Pages of publication	3780
a	5.0752 ± 0.0001 Å
b	6.1752 ± 0.0002 Å
c	30.9217 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	969.1 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0313
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0486
Weighted residual factors for all reflections included in the refinement	0.0493
Goodness-of-fit parameter for all reflections included in the refinement	1.127
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
185145 (current)	2016-08-07	cif/ Updating files of 1542604, 1542605, 1542606, 1542607, 1542608, 1542609, 1542610, 1542611, 1542612, 1542613, 1542614, 1542615 Original log message: Adding full bibliography for 1542604--1542615.cif.	1542611.cif
177162	2016-03-03	cif/ Adding structures of 1542604, 1542605, 1542606, 1542607, 1542608, 1542609, 1542610, 1542611, 1542612, 1542613, 1542614, 1542615 via cif-deposit CGI script.	1542611.cif