Crystallography Open Database

Information card for entry 4033048

Preview

Structure parameters

Common name	6-bromo-1(5-chloro-2-hydroxy-4-methoxy-phenyl)napthalene-2-ol
Chemical name	6-bromo-1(5-chloro-2-hydroxy-4-methoxy-phenyl)napthalene-2-ol
Formula	C17 H12 Br Cl O3
Calculated formula	C17 H12 Br Cl O3
SMILES	c12ccc(cc1ccc(c2c1c(c(cc(c1)Cl)OC)O)O)Br
Title of publication	Lewis Acid-Mediated Site-Selective Synthesis of Oxygenated Biaryls from Methoxyphenols and Electron-Rich Arenes.
Authors of publication	Sharma, Shivangi; Parumala, Santosh Kumar Reddy; Peddinti, Rama Krishna
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	18
Pages of publication	9367 - 9383
a	4.2219 ± 0.0002 Å
b	16.5496 ± 0.0008 Å
c	20.8964 ± 0.0009 Å
α	90°
β	91.288 ± 0.004°
γ	90°
Cell volume	1459.68 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0699
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.1047
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4033048.html