Information card for entry 1549860

Structure parameters

• Formula: C9 H7 N O5
• Calculated formula: C9 H7 N O5
• SMILES: O(C)C(=O)C(=O)c1cc(N(=O)=O)ccc1
• Title of publication: Copper catalyzed photoredox synthesis of α-keto esters, quinoxaline, and naphthoquinone: controlled oxidation of terminal alkynes to glyoxals.
• Authors of publication: Das, Deb Kumar; Kumar Pampana, V. Kishore; Hwang, Kuo Chu
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 37
• Pages of publication: 7318 - 7326
• a: 7.2306 ± 0.0004 Å
• b: 7.3257 ± 0.0004 Å
• c: 8.8664 ± 0.0005 Å
• α: 106.573 ± 0.003°
• β: 100.859 ± 0.003°
• γ: 94.501 ± 0.003°
• Cell volume: 437.69 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No