Crystallography Open Database

Information card for entry 4105448

Preview

Coordinates	4105448.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H18 O3
Calculated formula	C26 H18 O3
SMILES	C1(C(O)COc2ccc3ccccc3c12)=C1c2c(Oc3ccccc13)cccc2
Title of publication	Synthesis of Chiroptical Molecular Switches by Pd-Catalyzed Domino Reactions
Authors of publication	Lutz F. Tietze; Alexander Düfert; Florian Lotz; Lars Sölter; Kawon Oum; Thomas Lenzer; Tobias Beck; Regine Herbst-Irmer
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	17879 - 17884
a	34.633 ± 0.005 Å
b	6.646 ± 0.002 Å
c	16.353 ± 0.004 Å
α	90°
β	106.62 ± 0.03°
γ	90°
Cell volume	3606.7 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0523
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0804
Weighted residual factors for all reflections included in the refinement	0.0894
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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