Information card for entry 4029234

Structure parameters

• Formula: C12 H11 N3 O3
• Calculated formula: C12 H11 N3 O3
• SMILES: n1(ncc(N(=O)=O)c1c1cc(ccc1)C(=O)C)C
• Title of publication: Regioselective and guided C-h activation of 4-nitropyrazoles.
• Authors of publication: Iaroshenko, Viktor O; Gevorgyan, Ashot; Davydova, Olena; Villinger, Alexander; Langer, Peter
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 7
• Pages of publication: 2906 - 2915
• a: 7.2879 ± 0.0012 Å
• b: 18.828 ± 0.003 Å
• c: 8.5038 ± 0.0014 Å
• α: 90°
• β: 93.045 ± 0.006°
• γ: 90°
• Cell volume: 1165.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1153
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No