Crystallography Open Database

Information card for entry 4025898

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Structure parameters

Formula	C15 H11 Cl O5
Calculated formula	C15 H11 Cl O5
SMILES	C12(C(=O)c3cc(ccc3O2)Cl)C(=CC(=O)C(=C1)OC)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	5.2102 ± 0.0003 Å
b	30.1686 ± 0.0016 Å
c	8.4028 ± 0.0005 Å
α	90°
β	94.569 ± 0.004°
γ	90°
Cell volume	1316.59 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0927
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.1029
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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