Crystallography Open Database

Information card for entry 4110578

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Structure parameters

Common name	oplDiMeO111
Chemical name	oplDiMeO111
Formula	C32 H40 N2 O4
Calculated formula	C32 H40 N2 O4
SMILES	Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)c1nc(c2ccc(OC)cc2)c([nH]1)c1ccc(OC)cc1.OC
Title of publication	Concerted Proton-Electron Transfer in the Oxidation of Hydrogen-Bonded Phenols
Authors of publication	Ian J. Rhile; Todd F. Markle; Hirotaka Nagao; Antonio G. DiPasquale; Oanh P. Lam; Mark A. Lockwood; Katrina Rotter; James M. Mayer
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	6075 - 6088
a	9.474 ± 0.0005 Å
b	10.58 ± 0.0005 Å
c	14.734 ± 0.0011 Å
α	87.108 ± 0.0019°
β	84.814 ± 0.002°
γ	77.856 ± 0.0018°
Cell volume	1437.15 ± 0.15 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.0876
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1319
Weighted residual factors for all reflections included in the refinement	0.1483
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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