Crystallography Open Database

Information card for entry 4035111

Preview

Coordinates	4035111.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H10 O4
Calculated formula	C9 H10 O4
SMILES	O=C1OOC(=O)C21C[C@H]1C[C@@H]2CC1.O=C1OOC(=O)C21C[C@@H]1C[C@H]2CC1
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	16.0527 ± 0.0009 Å
b	8.4274 ± 0.0004 Å
c	5.919 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	800.74 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0413
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1041
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
226597 (current)	2019-11-11	cif/ Adding structures of 4035111 via cif-deposit CGI script.	4035111.cif