Crystallography Open Database

Information card for entry 1542609

Preview

Coordinates	1542609.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H9 I O3
Calculated formula	C12 H9 I O3
SMILES	c1(ccc(c2c1C(=O)C(=CC2=O)C)OC)I
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	17.2465 ± 0.0004 Å
b	16.7627 ± 0.0003 Å
c	7.5137 ± 0.0002 Å
α	90°
β	91.9216 ± 0.0012°
γ	90°
Cell volume	2170.97 ± 0.09 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.025
Residual factor for significantly intense reflections	0.0202
Weighted residual factors for significantly intense reflections	0.0472
Weighted residual factors for all reflections included in the refinement	0.0492
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	1542609.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.	1542609.cif