Crystallography Open Database

Information card for entry 4035895

Preview

Coordinates	4035895.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H26 O8
Calculated formula	C30 H26 O8
SMILES	COc1cc(c(C(=O)c2c(ccc(c2)c2ccc(c(C(=O)c3c(cc(cc3)OC)OC)c2)O)O)cc1)OC
Title of publication	Ceric Ammonium Sulfate (CAS) Mediated Oxidations of Benzophenones Possessing a Phenolic Substituent for the Synthesis of Xanthones and Related Products.
Authors of publication	Dam, Jean; Bode, Moira L.; de Koning, Charles B.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	1
Pages of publication	150 - 160
a	11.0122 ± 0.0002 Å
b	12.6075 ± 0.0002 Å
c	20.4557 ± 0.0003 Å
α	75.1 ± 0.001°
β	81.569 ± 0.001°
γ	64.963 ± 0.001°
Cell volume	2484.3 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0658
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0999
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
227296 (current)	2019-11-11	cif/ Adding structures of 4035895 via cif-deposit CGI script.	4035895.cif