Information card for entry 7153423

Structure parameters

• Formula: C12 H10 N2 O6
• Calculated formula: C12 H10 N2 O6
• SMILES: o1cccc1C(CN(=O)=O)C(=C\c1occc1)/N(=O)=O
• Title of publication: Rauhut-Currier type homo- and heterocouplings involving nitroalkenes and nitrodienes.
• Authors of publication: Shanbhag, Pramod; Nareddy, Pradeep R.; Dadwal, Mamta; Mobin, Shaikh M.; Namboothiri, Irishi N. N.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 21
• Pages of publication: 4867 - 4873
• a: 9.0724 ± 0.0004 Å
• b: 9.7915 ± 0.0004 Å
• c: 14.0849 ± 0.0007 Å
• α: 89.657 ± 0.003°
• β: 77.662 ± 0.004°
• γ: 82.933 ± 0.003°
• Cell volume: 1212.75 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0594
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No