Information card for entry 7154543

Structure parameters

• Chemical name: 2-methyl-3-nitropyrazolo[1,5-a]quinoline
• Formula: C12 H9 N3 O2
• Calculated formula: C12 H9 N3 O2
• SMILES: c1(c(C)nn2c1ccc1c2cccc1)N(=O)=O
• Title of publication: Tandem copper (Cu) catalysed N-arylation-vinylogous nitroaldol condensation of 3,5-disubstituted 4-nitropyrazoles.
• Authors of publication: Obulesu, Owk; Nanubolu, Jagadeesh Babu; Suresh, Surisetti
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 30
• Pages of publication: 8232 - 8240
• a: 7.4947 ± 0.0011 Å
• b: 13.0618 ± 0.0018 Å
• c: 21.098 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2065.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.1622
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.399
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No