Information card for entry 7120062

Structure parameters

• Formula: C10 H10 Br2 O2
• Calculated formula: C10 H10 Br2 O2
• SMILES: BrC1(Br)C(O)(OCC1)c1ccccc1
• Title of publication: Catalytic Dehydrogenative Dual Functionalization of Ethers: Dealkylation‒Oxidation‒Bromination Accompanied by C‒O Bond Cleavage via Aerobic Oxidation of Bromide
• Authors of publication: Moriyama, Katsuhiko; Hamada, Tsukasa; Nakamura, Yu; togo, hideo
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 20.362 ± 0.002 Å
• b: 6.3138 ± 0.0007 Å
• c: 16.3787 ± 0.0018 Å
• α: 90°
• β: 95.2864 ± 0.0016°
• γ: 90°
• Cell volume: 2096.7 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No