Information card for entry 7150875

Structure parameters

• Formula: C9 H6 N2 O5
• Calculated formula: C9 H6 N2 O5
• SMILES: O=C1c2[nH]c(cc2C(=O)NC1=O)C(=O)OC
• Title of publication: Solvent-dependent oxidations of 5- and 6-azaindoles to trioxopyrrolopyridines and functionalised azaindoles
• Authors of publication: Mahiout, Zahia; Lomberget, Thierry; Goncalves, Sylvie; Barret, Roland
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 1364 - 1376
• a: 5.35 Å
• b: 8.79 Å
• c: 10.58 Å
• α: 111.47°
• β: 94.77°
• γ: 94.31°
• Cell volume: 458.412 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.1193
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections: 0.115
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0578
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No