Crystallography Open Database

Information card for entry 4033066

Preview

Coordinates	4033066.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H20 O3
Calculated formula	C14 H20 O3
SMILES	C1C[C@H]2[C@]3(CC(=C)C[C@H]3CC3(C2)OCCO3)O1.C1C[C@@H]2[C@@]3(CC(=C)C[C@@H]3CC3(C2)OCCO3)O1
Title of publication	Palladium-Catalyzed Cascade Assembly of Tricyclic Spiroethers from Diene-Alcohol Precursors.
Authors of publication	Lankri, David; Mostinski, Yelena; Tsvelikhovsky, Dmitry
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	18
Pages of publication	9452 - 9463
a	5.575 ± 0.006 Å
b	10.617 ± 0.012 Å
c	10.854 ± 0.012 Å
α	88.562 ± 0.019°
β	89.239 ± 0.019°
γ	77.545 ± 0.018°
Cell volume	627.1 ± 1.2 Å³
Cell temperature	298 ± 1 K
Ambient diffraction temperature	298 ± 1 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	0.0921
Residual factor for significantly intense reflections	0.0718
Weighted residual factors for significantly intense reflections	0.2009
Weighted residual factors for all reflections included in the refinement	0.2288
Goodness-of-fit parameter for all reflections included in the refinement	0.961
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
202617 (current)	2017-11-06	cif/ Adding structures of 4033066, 4033067, 4033068 via cif-deposit CGI script.	4033066.cif