Information card for entry 7155195

Structure parameters

• Formula: C18 H12 N2 O2
• Calculated formula: C18 H12 N2 O2
• SMILES: o1c(c2ccccc2)cc(=O)n2nc(cc12)c1ccccc1
• Title of publication: A rare γ-pyranopyrazole skeleton: design, one-pot synthesis and computational study.
• Authors of publication: Üçüncü, Muhammed; Cantürk, Ceren; Karakuş, Erman; Zeybek, Hüseyin; Bozkaya, Uğur; Soydaş, Emine; Şahin, Ertan; Emrullahoğlu, Mustafa
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 31
• Pages of publication: 7490 - 7494
• a: 4.7369 ± 0.0004 Å
• b: 24.686 ± 0.002 Å
• c: 12.2902 ± 0.0013 Å
• α: 90°
• β: 99.492 ± 0.003°
• γ: 90°
• Cell volume: 1417.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.112
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No