Crystallography Open Database

Information card for entry 4102038

4102037 << 4102038 >> 4102039

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Coordinates	4102038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H26 Cl2 O3
Calculated formula	C35 H26 Cl2 O3
Title of publication	Probing Substituent Effects in Aryl-Aryl Interactions Using Stereoselective Diels-Alder Cycloadditions
Authors of publication	Steven E. Wheeler; Anne J. McNeil; Peter Müller; Timothy M. Swager; K. N. Houk
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	3304 - 3311
a	9.4171 ± 0.0003 Å
b	10.5841 ± 0.0003 Å
c	13.7962 ± 0.0004 Å
α	87.083 ± 0.001°
β	83.008 ± 0.001°
γ	82.652 ± 0.001°
Cell volume	1352.78 ± 0.07 Å³
Cell temperature	142 ± 2 K
Ambient diffraction temperature	142 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0516
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1204
Weighted residual factors for all reflections included in the refinement	0.1277
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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