Crystallography Open Database

Information card for entry 4106397

Preview

Coordinates	4106397.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 N O4
Calculated formula	C13 H13 N O4
SMILES	C1(=O)C(=C)[C@H](C)N(C(=O)OCc2ccccc2)O1
Title of publication	Copper-Catalyzed Aerobic Oxidation of Hydroxamic Acids Leads to a Mild and Versatile Acylnitroso Ene Reaction
Authors of publication	Charles P. Frazier; Jarred R. Engelking; Javier Read de Alaniz
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	10430 - 10433
a	6.2292 ± 0.0004 Å
b	13.004 ± 0.0008 Å
c	15.5592 ± 0.001 Å
α	90°
β	97.069 ± 0.004°
γ	90°
Cell volume	1250.79 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0609
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1657
Weighted residual factors for all reflections included in the refinement	0.1662
Goodness-of-fit parameter for all reflections included in the refinement	2.515
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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