Information card for entry 1554978

Structure parameters

• Formula: C16 H10 Br N O4
• Calculated formula: C16 H10 Br N O4
• SMILES: Brc1cc(C(=O)CON2C(=O)c3c(C2=O)cccc3)ccc1
• Title of publication: Copper(II)-catalyzed direct dioxygenation of alkenes with air and N-hydroxyphthalimide: synthesis of β-keto-N-alkoxyphthalimides.
• Authors of publication: Bag, Raghunath; Sar, Dinabandhu; Punniyamurthy, Tharmalingam
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 8
• Pages of publication: 2010 - 2013
• a: 12.4447 ± 0.0011 Å
• b: 15.6502 ± 0.0013 Å
• c: 7.9646 ± 0.0007 Å
• α: 90°
• β: 105.739 ± 0.006°
• γ: 90°
• Cell volume: 1493 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1404
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1947
• Weighted residual factors for all reflections included in the refinement: 0.2308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No