Crystallography Open Database

Information card for entry 4106308

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Structure parameters

Formula	C26 H26 O4
Calculated formula	C26 H26 O4
SMILES	O(C(=O)c1ccc2oc3c(cc4[C@@H]5[C@H]([C@H]6[C@](C(=O)CC6)(C)CC5)CCc4c3)c2c1)C
Title of publication	Synthesis of Dibenzofurans via Palladium-Catalyzed Phenol-Directed C-H Activation/C-O Cyclization
Authors of publication	Bin Xiao; Tian-Jun Gong; Zhao-Jing Liu; Jing-Hui Liu; Dong-Fen Luo; Jun Xu; Lei Liu
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	9250 - 9253
a	6.9858 ± 0.0003 Å
b	13.2211 ± 0.0006 Å
c	22.1961 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2050.03 ± 0.15 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0568
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1199
Weighted residual factors for all reflections included in the refinement	0.1302
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4106308.cif
178809	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/63.	4106308.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106308.cif
53106	2012-04-17	cif/ Adding structures of 4106308 via cif-deposit CGI script.	4106308.cif