Crystallography Open Database

Information card for entry 1514817

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Structure parameters

Formula	C18 H12 O2
Calculated formula	C18 H12 O2
SMILES	Cc1ccc2c(c1)c1Oc3ccccc3C(=O)c1cc2
Title of publication	Palladium-catalyzed cascade reactions of 3-iodochromones with aryl iodides and norbornadiene leading to annulated xanthones
Authors of publication	Cheng, Ming; Yan, Jianwei; Hu, Feng; Chen, Hong; Hu, Youhong
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	1
Pages of publication	526
a	20.7703 ± 0.0018 Å
b	20.6316 ± 0.0019 Å
c	23.952 ± 0.002 Å
α	90°
β	102.233 ± 0.002°
γ	90°
Cell volume	10031 ± 1.5 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1423
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.1627
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1514817.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514817.cif
110273	2014-04-18	cif/ Adding structures of 1514817 via cif-deposit CGI script.	1514817.cif