Crystallography Open Database

Information card for entry 4025897

Preview

Structure parameters

Formula	C14 H10 O3
Calculated formula	C14 H10 O3
SMILES	c12ccccc1C(=O)c1cc(ccc1O2)OC
Title of publication	CAN-Mediated Oxidations for the Synthesis of Xanthones and Related Products
Authors of publication	Myron M. Johnson; Jeremy M. Naidoo; Manuel A. Fernandes; Edwin M. Mmutlane; Willem A. L. van Otterlo; Charles B. de Koning
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	8701 - 8704
a	4.7765 ± 0.0002 Å
b	14.228 ± 0.0005 Å
c	15.4365 ± 0.0006 Å
α	90°
β	93.426 ± 0.002°
γ	90°
Cell volume	1047.19 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0695
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.107
Weighted residual factors for all reflections included in the refinement	0.1176
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4025897.html