Crystallography Open Database

Information card for entry 1542615

Preview

Coordinates	1542615.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H5 Br O2
Calculated formula	C10 H5 Br O2
SMILES	Brc1c2c(ccc1)C(=O)C=CC2=O
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	7.7808 ± 0.0005 Å
b	8.1027 ± 0.0005 Å
c	12.8379 ± 0.0009 Å
α	90°
β	94.413 ± 0.005°
γ	90°
Cell volume	806.97 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0327
Residual factor for significantly intense reflections	0.0248
Weighted residual factors for significantly intense reflections	0.0569
Weighted residual factors for all reflections included in the refinement	0.06
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	1542615.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.	1542615.cif