Information card for entry 4035111

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 ų
• 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 Fobs: No