Crystallography Open Database

Information card for entry 4035112

Preview

Coordinates	4035112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 O3
Calculated formula	C16 H18 O3
SMILES	c12c(cc(cc1)CCc1c(cc(cc1)CC2)O)O.O
Title of publication	Tuning the Reactivity of Peroxo Anhydrides for Aromatic C-H Bond Oxidation.
Authors of publication	Pilevar, Afsaneh; Hosseini, Abolfazl; Šekutor, Marina; Hausmann, Heike; Becker, Jonathan; Turke, Kevin; Schreiner, Peter R.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	17
Pages of publication	10070 - 10079
a	11.3565 ± 0.0002 Å
b	11.3565 ± 0.0002 Å
c	9.147 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	1021.64 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	154
Hermann-Mauguin space group symbol	P 32 2 1
Hall space group symbol	P 32 2"
Residual factor for all reflections	0.0299
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.078
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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