Crystallography Open Database

Information card for entry 4120847

4120846 << 4120847 >> 4120848

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Structure parameters

Formula	C22 H30 N2 O6
Calculated formula	C22 H30 N2 O6
Title of publication	Catalyst-Controlled Aliphatic C-H Oxidations with a Predictive Model for Site-Selectivity
Authors of publication	Paul E. Gormisky; M. Christina White
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	14052 - 14055
a	9.8498 ± 0.0003 Å
b	5.9404 ± 0.0002 Å
c	18.9767 ± 0.0007 Å
α	90°
β	92.249 ± 0.002°
γ	90°
Cell volume	1109.5 ± 0.06 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0999
Weighted residual factors for all reflections included in the refinement	0.1041
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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