Information card for entry 1507829

Structure parameters

• Formula: C13 H14 Br N O6
• Calculated formula: C13 H14 Br N O6
• SMILES: Brc1ccc(c(c1)C(=O)OCOCCOC=O)NC(=O)C
• Title of publication: Unexpected copper-catalyzed aerobic oxidative cleavage of C(sp3)-C(sp3) bond of glycol ethers.
• Authors of publication: Liu, Zhong-Quan; Zhao, Lixing; Shang, Xiaojie; Cui, Zili
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 3218 - 3221
• a: 4.361 ± 0.005 Å
• b: 20.93 ± 0.02 Å
• c: 16.962 ± 0.019 Å
• α: 90°
• β: 95.511 ± 0.013°
• γ: 90°
• Cell volume: 1541 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1292
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No